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/ID_180-747e9e52/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_180-747e9e52/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_180-747e9e52/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_180-747e9e52/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_180-747e9e52/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_180-747e9e52/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_180-747e9e52/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_180-747e9e52/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_180-747e9e52/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_180-747e9e52/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_180-747e9e52/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_180-747e9e52/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_180-747e9e52/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_180-747e9e52/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_180-747e9e52/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_180-747e9e52/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_180-747e9e52/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_180-747e9e52/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_180-747e9e52/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_180-747e9e52/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -361.618842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.618842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.260742 (E_RNA) where: Base-Base interactions energy: -246.431 where: short stacking energy: -104.753 Base-Backbone interact. energy: -0.256 local terms energy: -128.983560 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -27.568 Dist. restrs. and SS energy: 12.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -345.905497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.905497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.130775 (E_RNA) where: Base-Base interactions energy: -249.119 where: short stacking energy: -99.719 Base-Backbone interact. energy: -0.331 local terms energy: -115.881385 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 19.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -417.671079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.671079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.805419 (E_RNA) where: Base-Base interactions energy: -294.122 where: short stacking energy: -109.024 Base-Backbone interact. energy: -0.166 local terms energy: -134.910513 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: 9.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.393 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -314.709239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.709239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.683677 (E_RNA) where: Base-Base interactions energy: -216.938 where: short stacking energy: -78.551 Base-Backbone interact. energy: 1.013 local terms energy: -112.758492 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 13.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -289.908136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.908136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.828724 (E_RNA) where: Base-Base interactions energy: -197.553 where: short stacking energy: -77.274 Base-Backbone interact. energy: -0.163 local terms energy: -114.112664 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -21.892 Dist. restrs. and SS energy: 21.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -320.992842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.992842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.353749 (E_RNA) where: Base-Base interactions energy: -241.526 where: short stacking energy: -93.131 Base-Backbone interact. energy: -2.062 local terms energy: -95.547989 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -24.756 Dist. restrs. and SS energy: 14.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.782 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -251.211462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.211462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.396918 (E_RNA) where: Base-Base interactions energy: -180.104 where: short stacking energy: -54.039 Base-Backbone interact. energy: -1.413 local terms energy: -89.086481 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -4.681 Dist. restrs. and SS energy: 18.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -234.836389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.836389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.921974 (E_RNA) where: Base-Base interactions energy: -158.711 where: short stacking energy: -59.912 Base-Backbone interact. energy: 1.146 local terms energy: -98.309838 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -13.784 Dist. restrs. and SS energy: 20.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -284.661358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.661358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.791987 (E_RNA) where: Base-Base interactions energy: -203.510 where: short stacking energy: -73.827 Base-Backbone interact. energy: -1.941 local terms energy: -106.693818 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -23.197 Dist. restrs. and SS energy: 24.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.353 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -268.735071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.735071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.005784 (E_RNA) where: Base-Base interactions energy: -197.941 where: short stacking energy: -87.300 Base-Backbone interact. energy: -0.776 local terms energy: -86.288852 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -9.398 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -23.880 Dist. restrs. and SS energy: 16.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -394.514635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.514635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.457595 (E_RNA) where: Base-Base interactions energy: -285.849 where: short stacking energy: -118.691 Base-Backbone interact. energy: -0.953 local terms energy: -125.729415 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: 17.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -435.331052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.331052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.727401 (E_RNA) where: Base-Base interactions energy: -313.953 where: short stacking energy: -117.863 Base-Backbone interact. energy: -0.729 local terms energy: -130.127622 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -32.061 Dist. restrs. and SS energy: 7.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -364.649928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.649928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.840057 (E_RNA) where: Base-Base interactions energy: -265.302 where: short stacking energy: -95.701 Base-Backbone interact. energy: 0.537 local terms energy: -119.089678 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 17.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -355.781715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.781715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.899019 (E_RNA) where: Base-Base interactions energy: -266.572 where: short stacking energy: -102.904 Base-Backbone interact. energy: -0.237 local terms energy: -105.090088 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -26.615 Dist. restrs. and SS energy: 16.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -351.522017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.522017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.601927 (E_RNA) where: Base-Base interactions energy: -255.357 where: short stacking energy: -96.733 Base-Backbone interact. energy: -0.154 local terms energy: -111.086211 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -27.027 Dist. restrs. and SS energy: 13.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.995 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -377.472752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.472752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.311299 (E_RNA) where: Base-Base interactions energy: -265.836 where: short stacking energy: -111.626 Base-Backbone interact. energy: -0.407 local terms energy: -123.068662 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: 11.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -384.377662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.377662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.711776 (E_RNA) where: Base-Base interactions energy: -282.340 where: short stacking energy: -106.233 Base-Backbone interact. energy: -0.138 local terms energy: -110.233754 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 8.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -329.449784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.449784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.164541 (E_RNA) where: Base-Base interactions energy: -248.627 where: short stacking energy: -108.637 Base-Backbone interact. energy: -0.211 local terms energy: -104.294041 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 21.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -335.094099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.094099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.265752 (E_RNA) where: Base-Base interactions energy: -255.305 where: short stacking energy: -91.865 Base-Backbone interact. energy: -0.087 local terms energy: -88.873184 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -26.663 Dist. restrs. and SS energy: 9.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -323.188429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.188429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.037207 (E_RNA) where: Base-Base interactions energy: -245.351 where: short stacking energy: -84.838 Base-Backbone interact. energy: -0.300 local terms energy: -93.663612 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -21.227 Dist. restrs. and SS energy: 15.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -457.511666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.511666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.983941 (E_RNA) where: Base-Base interactions energy: -327.517 where: short stacking energy: -128.751 Base-Backbone interact. energy: -0.379 local terms energy: -139.087740 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 9.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -400.070128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.070128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.332664 (E_RNA) where: Base-Base interactions energy: -296.166 where: short stacking energy: -112.089 Base-Backbone interact. energy: -0.286 local terms energy: -124.883058 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 21.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -371.453911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.453911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.281106 (E_RNA) where: Base-Base interactions energy: -269.697 where: short stacking energy: -93.474 Base-Backbone interact. energy: -0.686 local terms energy: -117.898684 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -20.554 Dist. restrs. and SS energy: 16.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -364.844557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.844557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.178159 (E_RNA) where: Base-Base interactions energy: -284.864 where: short stacking energy: -103.250 Base-Backbone interact. energy: -0.597 local terms energy: -93.024421 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -24.155 Dist. restrs. and SS energy: 13.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -415.884922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.884922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.367373 (E_RNA) where: Base-Base interactions energy: -303.371 where: short stacking energy: -113.794 Base-Backbone interact. energy: -0.051 local terms energy: -118.946044 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -29.937 Dist. restrs. and SS energy: 6.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -390.862370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.862370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.870495 (E_RNA) where: Base-Base interactions energy: -282.297 where: short stacking energy: -105.084 Base-Backbone interact. energy: -0.558 local terms energy: -123.091640 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -26.525 Dist. restrs. and SS energy: 12.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -359.086487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.086487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.623443 (E_RNA) where: Base-Base interactions energy: -266.023 where: short stacking energy: -91.978 Base-Backbone interact. energy: -0.845 local terms energy: -113.755959 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -25.098 Dist. restrs. and SS energy: 21.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -404.195395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.195395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.302920 (E_RNA) where: Base-Base interactions energy: -288.701 where: short stacking energy: -107.950 Base-Backbone interact. energy: -1.430 local terms energy: -125.171747 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 11.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -336.182531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.182531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.006640 (E_RNA) where: Base-Base interactions energy: -240.723 where: short stacking energy: -81.453 Base-Backbone interact. energy: -0.936 local terms energy: -108.347815 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -16.423 Dist. restrs. and SS energy: 13.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -361.186213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.186213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.394096 (E_RNA) where: Base-Base interactions energy: -271.439 where: short stacking energy: -96.614 Base-Backbone interact. energy: -0.628 local terms energy: -101.326905 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -28.543 Dist. restrs. and SS energy: 12.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -468.850581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.850581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.083848 (E_RNA) where: Base-Base interactions energy: -349.393 where: short stacking energy: -124.064 Base-Backbone interact. energy: -0.912 local terms energy: -126.778289 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 8.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -383.555099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.555099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.786267 (E_RNA) where: Base-Base interactions energy: -283.588 where: short stacking energy: -105.016 Base-Backbone interact. energy: 1.218 local terms energy: -113.416601 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -26.773 Dist. restrs. and SS energy: 12.231 (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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -388.687742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.687742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.035792 (E_RNA) where: Base-Base interactions energy: -291.443 where: short stacking energy: -119.653 Base-Backbone interact. energy: -0.413 local terms energy: -117.141876 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -9.534 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -27.501 Dist. restrs. and SS energy: 18.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.962 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -431.860769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.860769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.633288 (E_RNA) where: Base-Base interactions energy: -317.144 where: short stacking energy: -117.174 Base-Backbone interact. energy: -0.350 local terms energy: -126.139403 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -29.300 Dist. restrs. and SS energy: 11.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -371.951861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.951861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.754077 (E_RNA) where: Base-Base interactions energy: -269.821 where: short stacking energy: -101.651 Base-Backbone interact. energy: -0.865 local terms energy: -118.067484 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -24.279 Dist. restrs. and SS energy: 16.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -405.555649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.555649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.054829 (E_RNA) where: Base-Base interactions energy: -295.213 where: short stacking energy: -124.688 Base-Backbone interact. energy: -0.204 local terms energy: -131.637464 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 21.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -379.627487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.627487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.078606 (E_RNA) where: Base-Base interactions energy: -274.153 where: short stacking energy: -99.091 Base-Backbone interact. energy: -1.236 local terms energy: -116.688851 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 12.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -425.975955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.975955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.660013 (E_RNA) where: Base-Base interactions energy: -330.138 where: short stacking energy: -121.630 Base-Backbone interact. energy: 1.708 local terms energy: -107.230391 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 9.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -365.290379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.290379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.073898 (E_RNA) where: Base-Base interactions energy: -267.680 where: short stacking energy: -93.222 Base-Backbone interact. energy: -0.278 local terms energy: -109.875728 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 10.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -421.503360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.503360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.217509 (E_RNA) where: Base-Base interactions energy: -312.290 where: short stacking energy: -112.903 Base-Backbone interact. energy: 4.762 local terms energy: -118.688876 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -462.249609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.249609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.316282 (E_RNA) where: Base-Base interactions energy: -332.974 where: short stacking energy: -113.043 Base-Backbone interact. energy: -0.626 local terms energy: -135.716197 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 7.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -417.776511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.776511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.295432 (E_RNA) where: Base-Base interactions energy: -314.154 where: short stacking energy: -129.646 Base-Backbone interact. energy: -0.202 local terms energy: -123.322097 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -28.032 Dist. restrs. and SS energy: 19.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -446.150670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.150670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.541382 (E_RNA) where: Base-Base interactions energy: -323.905 where: short stacking energy: -126.988 Base-Backbone interact. energy: -1.100 local terms energy: -130.535689 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: 9.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -385.714440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.714440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.216977 (E_RNA) where: Base-Base interactions energy: -287.941 where: short stacking energy: -108.525 Base-Backbone interact. energy: -1.166 local terms energy: -116.821817 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -27.246 Dist. restrs. and SS energy: 18.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -430.142867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.142867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.207299 (E_RNA) where: Base-Base interactions energy: -329.112 where: short stacking energy: -133.493 Base-Backbone interact. energy: -0.789 local terms energy: -128.306198 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 28.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -395.204635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.204635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.701811 (E_RNA) where: Base-Base interactions energy: -295.604 where: short stacking energy: -112.025 Base-Backbone interact. energy: -0.130 local terms energy: -107.590787 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -27.050 Dist. restrs. and SS energy: 7.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -437.734643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.734643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.098101 (E_RNA) where: Base-Base interactions energy: -315.669 where: short stacking energy: -132.599 Base-Backbone interact. energy: -0.396 local terms energy: -134.033274 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 12.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -380.784942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.784942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.533032 (E_RNA) where: Base-Base interactions energy: -291.502 where: short stacking energy: -108.007 Base-Backbone interact. energy: 3.966 local terms energy: -113.276115 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -25.999 Dist. restrs. and SS energy: 12.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.279 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -446.732298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.732298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.469740 (E_RNA) where: Base-Base interactions energy: -328.235 where: short stacking energy: -123.655 Base-Backbone interact. energy: -0.027 local terms energy: -123.207695 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -383.172788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.172788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.975263 (E_RNA) where: Base-Base interactions energy: -281.591 where: short stacking energy: -112.728 Base-Backbone interact. energy: -0.831 local terms energy: -119.552893 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -31.288 Dist. restrs. and SS energy: 18.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -467.468490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.468490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.411388 (E_RNA) where: Base-Base interactions energy: -339.946 where: short stacking energy: -132.494 Base-Backbone interact. energy: -1.504 local terms energy: -138.961556 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 12.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -477.582250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.582250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.512022 (E_RNA) where: Base-Base interactions energy: -349.405 where: short stacking energy: -132.036 Base-Backbone interact. energy: 1.596 local terms energy: -142.703369 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 12.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -416.330900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.330900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.196623 (E_RNA) where: Base-Base interactions energy: -309.944 where: short stacking energy: -115.697 Base-Backbone interact. energy: -0.563 local terms energy: -122.982577 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -25.505 Dist. restrs. and SS energy: 16.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -454.473534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.473534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.580555 (E_RNA) where: Base-Base interactions energy: -337.895 where: short stacking energy: -128.082 Base-Backbone interact. energy: -0.791 local terms energy: -136.894795 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: 21.107 (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: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -386.235795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.235795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.835743 (E_RNA) where: Base-Base interactions energy: -282.162 where: short stacking energy: -113.739 Base-Backbone interact. energy: -0.722 local terms energy: -122.951374 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: 19.600 (S_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: 7 Temperature: 1.150000 Total energy: -464.011618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.011618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.383214 (E_RNA) where: Base-Base interactions energy: -343.766 where: short stacking energy: -131.123 Base-Backbone interact. energy: -0.173 local terms energy: -131.444472 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 11.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -410.862758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.862758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.810581 (E_RNA) where: Base-Base interactions energy: -318.359 where: short stacking energy: -112.068 Base-Backbone interact. energy: -0.478 local terms energy: -105.973704 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -25.301 Dist. restrs. and SS energy: 13.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -459.754992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.754992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.992984 (E_RNA) where: Base-Base interactions energy: -350.523 where: short stacking energy: -134.126 Base-Backbone interact. energy: -0.779 local terms energy: -114.691015 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 6.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -418.951729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.951729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.249192 (E_RNA) where: Base-Base interactions energy: -321.929 where: short stacking energy: -127.989 Base-Backbone interact. energy: -1.623 local terms energy: -105.728295 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: 8.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.031 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -386.506850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.506850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.440662 (E_RNA) where: Base-Base interactions energy: -274.818 where: short stacking energy: -104.599 Base-Backbone interact. energy: -0.028 local terms energy: -120.594833 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 8.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -487.938102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.938102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.216862 (E_RNA) where: Base-Base interactions energy: -356.134 where: short stacking energy: -141.463 Base-Backbone interact. energy: -0.088 local terms energy: -137.994233 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: 6.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -466.371428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.371428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.032419 (E_RNA) where: Base-Base interactions energy: -341.794 where: short stacking energy: -130.689 Base-Backbone interact. energy: -1.046 local terms energy: -129.192663 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 5.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -449.236555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.236555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.574649 (E_RNA) where: Base-Base interactions energy: -336.390 where: short stacking energy: -120.779 Base-Backbone interact. energy: -1.471 local terms energy: -127.713214 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -33.450 Dist. restrs. and SS energy: 16.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -460.999908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.999908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.342494 (E_RNA) where: Base-Base interactions energy: -336.181 where: short stacking energy: -128.783 Base-Backbone interact. energy: 0.967 local terms energy: -137.128653 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 11.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -458.758005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.758005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.891540 (E_RNA) where: Base-Base interactions energy: -330.097 where: short stacking energy: -138.627 Base-Backbone interact. energy: -0.480 local terms energy: -137.314465 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 9.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -386.487765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.487765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.602543 (E_RNA) where: Base-Base interactions energy: -292.546 where: short stacking energy: -107.173 Base-Backbone interact. energy: -0.885 local terms energy: -112.171601 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -27.082 Dist. restrs. and SS energy: 19.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -488.286123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.286123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.222264 (E_RNA) where: Base-Base interactions energy: -360.801 where: short stacking energy: -135.124 Base-Backbone interact. energy: -0.607 local terms energy: -128.814699 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -397.916222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.916222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.311619 (E_RNA) where: Base-Base interactions energy: -289.824 where: short stacking energy: -103.038 Base-Backbone interact. energy: 1.047 local terms energy: -117.534827 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -28.388 Dist. restrs. and SS energy: 8.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -384.672991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.672991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.964849 (E_RNA) where: Base-Base interactions energy: -281.420 where: short stacking energy: -111.593 Base-Backbone interact. energy: 0.207 local terms energy: -118.752075 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -29.794 Dist. restrs. and SS energy: 15.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -415.354972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.354972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.237395 (E_RNA) where: Base-Base interactions energy: -321.641 where: short stacking energy: -123.008 Base-Backbone interact. energy: -0.558 local terms energy: -105.037820 where: bonds (distance) C4'-P energy: -7.874 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -31.515 Dist. restrs. and SS energy: 11.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -488.758770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.758770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.599004 (E_RNA) where: Base-Base interactions energy: -357.324 where: short stacking energy: -135.932 Base-Backbone interact. energy: -0.410 local terms energy: -139.289431 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -34.307 Dist. restrs. and SS energy: 7.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -474.366531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.366531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.568988 (E_RNA) where: Base-Base interactions energy: -350.779 where: short stacking energy: -134.874 Base-Backbone interact. energy: 0.019 local terms energy: -132.161136 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 7.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -467.224881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.224881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.422847 (E_RNA) where: Base-Base interactions energy: -350.156 where: short stacking energy: -141.363 Base-Backbone interact. energy: -0.500 local terms energy: -132.767111 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 16.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -472.196516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.196516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.681913 (E_RNA) where: Base-Base interactions energy: -357.475 where: short stacking energy: -136.220 Base-Backbone interact. energy: -0.524 local terms energy: -126.683126 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 12.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -459.769139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.769139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.838448 (E_RNA) where: Base-Base interactions energy: -337.134 where: short stacking energy: -137.403 Base-Backbone interact. energy: -0.595 local terms energy: -134.111226 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 12.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -496.669255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.669255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.576188 (E_RNA) where: Base-Base interactions energy: -360.414 where: short stacking energy: -135.981 Base-Backbone interact. energy: 1.155 local terms energy: -142.317857 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -416.099119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.099119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.085104 (E_RNA) where: Base-Base interactions energy: -310.957 where: short stacking energy: -115.107 Base-Backbone interact. energy: -1.491 local terms energy: -116.636447 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -30.891 Dist. restrs. and SS energy: 12.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -472.769777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.769777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.450977 (E_RNA) where: Base-Base interactions energy: -356.645 where: short stacking energy: -130.778 Base-Backbone interact. energy: -0.297 local terms energy: -127.508980 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -40.246 Dist. restrs. and SS energy: 11.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -417.183667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.183667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.209956 (E_RNA) where: Base-Base interactions energy: -303.172 where: short stacking energy: -109.746 Base-Backbone interact. energy: -0.415 local terms energy: -119.622872 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: 6.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -421.256489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.256489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.198778 (E_RNA) where: Base-Base interactions energy: -311.861 where: short stacking energy: -116.383 Base-Backbone interact. energy: -0.508 local terms energy: -117.829446 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -31.051 Dist. restrs. and SS energy: 8.942 (S_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: 10 Temperature: 0.900000 Total energy: -481.190510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.190510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.000524 (E_RNA) where: Base-Base interactions energy: -350.025 where: short stacking energy: -127.368 Base-Backbone interact. energy: -1.021 local terms energy: -136.954594 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -33.780 Dist. restrs. and SS energy: 6.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -465.108468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.108468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.426835 (E_RNA) where: Base-Base interactions energy: -345.216 where: short stacking energy: -132.654 Base-Backbone interact. energy: -0.326 local terms energy: -127.990695 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: 8.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -503.201529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.201529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.720242 (E_RNA) where: Base-Base interactions energy: -365.565 where: short stacking energy: -138.528 Base-Backbone interact. energy: -0.885 local terms energy: -143.270593 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 6.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -456.491996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.491996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.377822 (E_RNA) where: Base-Base interactions energy: -342.871 where: short stacking energy: -126.939 Base-Backbone interact. energy: -0.386 local terms energy: -133.120739 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 19.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -507.851340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.851340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.503038 (E_RNA) where: Base-Base interactions energy: -375.900 where: short stacking energy: -147.920 Base-Backbone interact. energy: -0.563 local terms energy: -135.040503 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -448.081580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.081580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.077080 (E_RNA) where: Base-Base interactions energy: -332.018 where: short stacking energy: -120.349 Base-Backbone interact. energy: -0.022 local terms energy: -123.036755 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 6.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -473.901954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.901954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.055023 (E_RNA) where: Base-Base interactions energy: -351.600 where: short stacking energy: -126.334 Base-Backbone interact. energy: -0.204 local terms energy: -132.251653 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 10.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -438.588706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.588706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.618839 (E_RNA) where: Base-Base interactions energy: -323.647 where: short stacking energy: -130.194 Base-Backbone interact. energy: -1.115 local terms energy: -127.856832 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 14.030 (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: 5 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -446.440443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.440443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.972387 (E_RNA) where: Base-Base interactions energy: -330.884 where: short stacking energy: -132.226 Base-Backbone interact. energy: -1.040 local terms energy: -123.047733 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 8.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -457.583576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.583576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.150967 (E_RNA) where: Base-Base interactions energy: -336.857 where: short stacking energy: -126.565 Base-Backbone interact. energy: -0.312 local terms energy: -126.982550 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: 6.567 (S_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: 11 Temperature: 0.900000 Total energy: -512.517811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.517811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.866468 (E_RNA) where: Base-Base interactions energy: -380.018 where: short stacking energy: -138.014 Base-Backbone interact. energy: -1.231 local terms energy: -136.616940 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 5.349 (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: 11 Temperature: 0.950000 Total energy: -509.600057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.600057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.930947 (E_RNA) where: Base-Base interactions energy: -378.182 where: short stacking energy: -143.192 Base-Backbone interact. energy: 2.924 local terms energy: -140.673291 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -485.718359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.718359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.061702 (E_RNA) where: Base-Base interactions energy: -360.577 where: short stacking energy: -132.755 Base-Backbone interact. energy: 0.289 local terms energy: -132.970788 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 7.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -499.145604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.145604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.605568 (E_RNA) where: Base-Base interactions energy: -362.787 where: short stacking energy: -140.725 Base-Backbone interact. energy: -0.018 local terms energy: -141.800922 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 5.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -451.582530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.582530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.124717 (E_RNA) where: Base-Base interactions energy: -339.794 where: short stacking energy: -128.776 Base-Backbone interact. energy: -1.550 local terms energy: -128.780185 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 18.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -481.443323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.443323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.142629 (E_RNA) where: Base-Base interactions energy: -374.147 where: short stacking energy: -142.465 Base-Backbone interact. energy: -0.333 local terms energy: -114.662869 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: 7.699 (S_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: 11 Temperature: 1.200000 Total energy: -458.528059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.528059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.305665 (E_RNA) where: Base-Base interactions energy: -344.674 where: short stacking energy: -130.319 Base-Backbone interact. energy: -0.012 local terms energy: -118.619913 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -35.304 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -455.044124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.044124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.380765 (E_RNA) where: Base-Base interactions energy: -352.615 where: short stacking energy: -137.606 Base-Backbone interact. energy: -0.818 local terms energy: -110.947816 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -32.006 Dist. restrs. and SS energy: 9.337 (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: 11 Temperature: 1.300000 Total energy: -452.456734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.456734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.060783 (E_RNA) where: Base-Base interactions energy: -352.584 where: short stacking energy: -129.993 Base-Backbone interact. energy: -0.043 local terms energy: -108.676912 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 7.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -452.338211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.338211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.638657 (E_RNA) where: Base-Base interactions energy: -352.989 where: short stacking energy: -125.906 Base-Backbone interact. energy: 2.436 local terms energy: -105.084948 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -35.031 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: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -529.546038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.546038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.148484 (E_RNA) where: Base-Base interactions energy: -389.541 where: short stacking energy: -140.461 Base-Backbone interact. energy: -0.808 local terms energy: -142.799594 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -509.210580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.210580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.921000 (E_RNA) where: Base-Base interactions energy: -375.487 where: short stacking energy: -149.412 Base-Backbone interact. energy: -0.753 local terms energy: -140.681308 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 7.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -523.572489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.572489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.229865 (E_RNA) where: Base-Base interactions energy: -374.778 where: short stacking energy: -145.266 Base-Backbone interact. energy: 0.860 local terms energy: -154.311867 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -470.263342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.263342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.369829 (E_RNA) where: Base-Base interactions energy: -335.568 where: short stacking energy: -137.536 Base-Backbone interact. energy: -0.355 local terms energy: -148.876583 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 14.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -436.347727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.347727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.468739 (E_RNA) where: Base-Base interactions energy: -328.086 where: short stacking energy: -132.788 Base-Backbone interact. energy: -0.783 local terms energy: -128.600130 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -32.454 Dist. restrs. and SS energy: 21.121 (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: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -477.932575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.932575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.682987 (E_RNA) where: Base-Base interactions energy: -353.945 where: short stacking energy: -133.079 Base-Backbone interact. energy: -0.035 local terms energy: -127.221117 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -459.483826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.483826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.774224 (E_RNA) where: Base-Base interactions energy: -340.102 where: short stacking energy: -120.299 Base-Backbone interact. energy: -0.802 local terms energy: -128.869839 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -33.883 Dist. restrs. and SS energy: 10.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -459.674848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.674848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.142860 (E_RNA) where: Base-Base interactions energy: -341.406 where: short stacking energy: -127.889 Base-Backbone interact. energy: -0.269 local terms energy: -125.741839 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 5.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.275 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -494.794499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.794499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.183598 (E_RNA) where: Base-Base interactions energy: -356.055 where: short stacking energy: -131.453 Base-Backbone interact. energy: -0.032 local terms energy: -141.096149 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -41.373 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: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -455.233305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.233305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.448016 (E_RNA) where: Base-Base interactions energy: -333.018 where: short stacking energy: -121.795 Base-Backbone interact. energy: -0.034 local terms energy: -130.395971 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -37.734 Dist. restrs. and SS energy: 8.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -540.784431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.784431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.150869 (E_RNA) where: Base-Base interactions energy: -396.478 where: short stacking energy: -144.341 Base-Backbone interact. energy: 0.126 local terms energy: -148.799591 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -40.017 Dist. restrs. and SS energy: 4.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -531.707734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.707734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.772237 (E_RNA) where: Base-Base interactions energy: -385.244 where: short stacking energy: -149.040 Base-Backbone interact. energy: -0.102 local terms energy: -148.426465 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -509.870712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.870712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.271673 (E_RNA) where: Base-Base interactions energy: -375.297 where: short stacking energy: -142.685 Base-Backbone interact. energy: 0.458 local terms energy: -139.432966 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -477.270244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.270244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.273613 (E_RNA) where: Base-Base interactions energy: -340.323 where: short stacking energy: -137.173 Base-Backbone interact. energy: -0.535 local terms energy: -144.725983 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 8.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -439.008689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.008689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.176144 (E_RNA) where: Base-Base interactions energy: -314.848 where: short stacking energy: -129.807 Base-Backbone interact. energy: 0.922 local terms energy: -143.250177 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: 18.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -475.052612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.052612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.502468 (E_RNA) where: Base-Base interactions energy: -348.744 where: short stacking energy: -129.927 Base-Backbone interact. energy: -0.860 local terms energy: -131.898529 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 6.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -470.262656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.262656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.081948 (E_RNA) where: Base-Base interactions energy: -348.990 where: short stacking energy: -133.276 Base-Backbone interact. energy: -0.099 local terms energy: -126.992050 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: 5.819 (S_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: 13 Temperature: 1.250000 Total energy: -494.711552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.711552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.732228 (E_RNA) where: Base-Base interactions energy: -367.760 where: short stacking energy: -134.752 Base-Backbone interact. energy: -0.009 local terms energy: -127.963161 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -443.442672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.442672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.980204 (E_RNA) where: Base-Base interactions energy: -318.059 where: short stacking energy: -113.967 Base-Backbone interact. energy: 1.663 local terms energy: -130.991378 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: 3.538 (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: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -448.998803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.998803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.658390 (E_RNA) where: Base-Base interactions energy: -343.941 where: short stacking energy: -132.126 Base-Backbone interact. energy: -0.100 local terms energy: -108.618100 where: bonds (distance) C4'-P energy: -13.347 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -541.811888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.811888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.893573 (E_RNA) where: Base-Base interactions energy: -402.516 where: short stacking energy: -154.927 Base-Backbone interact. energy: -0.180 local terms energy: -140.197556 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -525.623588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.623588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.135180 (E_RNA) where: Base-Base interactions energy: -378.784 where: short stacking energy: -136.995 Base-Backbone interact. energy: -0.457 local terms energy: -148.894128 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -497.967326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.967326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.887770 (E_RNA) where: Base-Base interactions energy: -361.220 where: short stacking energy: -140.358 Base-Backbone interact. energy: -0.101 local terms energy: -143.566972 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 6.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -467.401012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.401012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.804433 (E_RNA) where: Base-Base interactions energy: -343.537 where: short stacking energy: -123.558 Base-Backbone interact. energy: -0.424 local terms energy: -134.320637 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: 10.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -488.556948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.556948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.887791 (E_RNA) where: Base-Base interactions energy: -361.325 where: short stacking energy: -142.988 Base-Backbone interact. energy: -0.411 local terms energy: -133.151550 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -428.911556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.911556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.611568 (E_RNA) where: Base-Base interactions energy: -320.385 where: short stacking energy: -130.330 Base-Backbone interact. energy: -0.750 local terms energy: -129.476445 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -34.146 Dist. restrs. and SS energy: 21.700 (S_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: 14 Temperature: 1.200000 Total energy: -496.292308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.292308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.667689 (E_RNA) where: Base-Base interactions energy: -363.876 where: short stacking energy: -137.954 Base-Backbone interact. energy: -0.225 local terms energy: -134.566064 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -471.768698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.768698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.105875 (E_RNA) where: Base-Base interactions energy: -338.220 where: short stacking energy: -136.745 Base-Backbone interact. energy: -0.056 local terms energy: -138.829803 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 5.337 (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: 14 Temperature: 1.300000 Total energy: -498.608372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.608372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.392366 (E_RNA) where: Base-Base interactions energy: -365.125 where: short stacking energy: -135.761 Base-Backbone interact. energy: -0.137 local terms energy: -137.129997 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -39.983 Dist. restrs. and SS energy: 3.784 (S_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: -472.833472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.833472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.065518 (E_RNA) where: Base-Base interactions energy: -351.718 where: short stacking energy: -133.310 Base-Backbone interact. energy: 6.902 local terms energy: -130.663970 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -38.846 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -539.640785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.640785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.212488 (E_RNA) where: Base-Base interactions energy: -388.805 where: short stacking energy: -152.604 Base-Backbone interact. energy: 1.082 local terms energy: -155.488793 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -517.005156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.005156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.202509 (E_RNA) where: Base-Base interactions energy: -381.055 where: short stacking energy: -148.708 Base-Backbone interact. energy: -0.355 local terms energy: -139.793196 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -528.178573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.178573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.534127 (E_RNA) where: Base-Base interactions energy: -393.643 where: short stacking energy: -149.356 Base-Backbone interact. energy: 0.951 local terms energy: -138.842297 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -41.806 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -504.051295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.051295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.114927 (E_RNA) where: Base-Base interactions energy: -364.505 where: short stacking energy: -147.511 Base-Backbone interact. energy: -0.576 local terms energy: -145.033667 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -42.842 Dist. restrs. and SS energy: 6.064 (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: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -470.046623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.046623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.090146 (E_RNA) where: Base-Base interactions energy: -344.633 where: short stacking energy: -130.352 Base-Backbone interact. energy: 1.687 local terms energy: -140.300544 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 13.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -513.871418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.871418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.378568 (E_RNA) where: Base-Base interactions energy: -379.102 where: short stacking energy: -145.773 Base-Backbone interact. energy: -0.067 local terms energy: -136.209364 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -40.325 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -418.843495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.843495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.014167 (E_RNA) where: Base-Base interactions energy: -307.907 where: short stacking energy: -113.536 Base-Backbone interact. energy: -0.394 local terms energy: -128.713518 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -35.898 Dist. restrs. and SS energy: 18.171 (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: 15 Temperature: 1.250000 Total energy: -507.989761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.989761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.410314 (E_RNA) where: Base-Base interactions energy: -382.060 where: short stacking energy: -146.822 Base-Backbone interact. energy: -0.133 local terms energy: -130.217529 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -39.892 Dist. restrs. and SS energy: 4.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -460.964155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.964155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.025270 (E_RNA) where: Base-Base interactions energy: -337.689 where: short stacking energy: -125.970 Base-Backbone interact. energy: 0.921 local terms energy: -127.257757 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -549.550225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.550225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.941548 (E_RNA) where: Base-Base interactions energy: -413.065 where: short stacking energy: -157.177 Base-Backbone interact. energy: -0.298 local terms energy: -136.579062 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -47.093 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: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -547.947751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.947751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.931178 (E_RNA) where: Base-Base interactions energy: -397.101 where: short stacking energy: -149.285 Base-Backbone interact. energy: -0.674 local terms energy: -152.156845 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -508.167357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.167357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.556556 (E_RNA) where: Base-Base interactions energy: -387.209 where: short stacking energy: -150.555 Base-Backbone interact. energy: -0.466 local terms energy: -131.497953 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -37.662 Dist. restrs. and SS energy: 9.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.617 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -529.235677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.235677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.989083 (E_RNA) where: Base-Base interactions energy: -389.529 where: short stacking energy: -145.500 Base-Backbone interact. energy: 0.402 local terms energy: -145.862501 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -41.590 Dist. restrs. and SS energy: 5.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -507.268084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.268084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.381949 (E_RNA) where: Base-Base interactions energy: -375.477 where: short stacking energy: -141.479 Base-Backbone interact. energy: 0.532 local terms energy: -139.437382 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: 7.114 (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: 16 Temperature: 1.100000 Total energy: -515.072333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.072333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.993920 (E_RNA) where: Base-Base interactions energy: -373.740 where: short stacking energy: -147.034 Base-Backbone interact. energy: 0.158 local terms energy: -142.412019 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -459.923906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.923906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.540544 (E_RNA) where: Base-Base interactions energy: -337.545 where: short stacking energy: -127.033 Base-Backbone interact. energy: -0.927 local terms energy: -135.568399 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -37.037 Dist. restrs. and SS energy: 13.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -495.730048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.730048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.078390 (E_RNA) where: Base-Base interactions energy: -367.027 where: short stacking energy: -138.506 Base-Backbone interact. energy: -0.020 local terms energy: -132.030682 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -412.131968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.131968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.911808 (E_RNA) where: Base-Base interactions energy: -312.156 where: short stacking energy: -121.945 Base-Backbone interact. energy: -1.246 local terms energy: -123.509191 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -31.498 Dist. restrs. and SS energy: 24.780 (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: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -544.561621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.561621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.226234 (E_RNA) where: Base-Base interactions energy: -398.971 where: short stacking energy: -154.262 Base-Backbone interact. energy: 0.365 local terms energy: -148.914367 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.294 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -439.981522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.981522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.280877 (E_RNA) where: Base-Base interactions energy: -339.857 where: short stacking energy: -128.953 Base-Backbone interact. energy: -0.443 local terms energy: -105.981498 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 6.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -550.496633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.496633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.368584 (E_RNA) where: Base-Base interactions energy: -400.382 where: short stacking energy: -153.168 Base-Backbone interact. energy: -0.037 local terms energy: -150.949880 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -548.779239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.779239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.027517 (E_RNA) where: Base-Base interactions energy: -407.014 where: short stacking energy: -152.953 Base-Backbone interact. energy: 0.584 local terms energy: -145.597210 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -501.738714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.738714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.528460 (E_RNA) where: Base-Base interactions energy: -363.418 where: short stacking energy: -138.491 Base-Backbone interact. energy: -0.410 local terms energy: -147.700510 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -37.725 Dist. restrs. and SS energy: 9.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -531.373670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.373670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.241633 (E_RNA) where: Base-Base interactions energy: -387.215 where: short stacking energy: -146.155 Base-Backbone interact. energy: -0.078 local terms energy: -144.948220 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 0.868 (S_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: 17 Temperature: 1.100000 Total energy: -510.043617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.043617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.155849 (E_RNA) where: Base-Base interactions energy: -371.945 where: short stacking energy: -146.522 Base-Backbone interact. energy: -1.014 local terms energy: -146.196939 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -42.877 Dist. restrs. and SS energy: 9.112 (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: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -497.320946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.320946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.615852 (E_RNA) where: Base-Base interactions energy: -377.516 where: short stacking energy: -139.414 Base-Backbone interact. energy: -0.008 local terms energy: -122.092179 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -440.831518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.831518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.143117 (E_RNA) where: Base-Base interactions energy: -326.853 where: short stacking energy: -128.945 Base-Backbone interact. energy: -0.560 local terms energy: -124.852933 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 10.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -564.098262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.098262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.333139 (E_RNA) where: Base-Base interactions energy: -419.375 where: short stacking energy: -161.936 Base-Backbone interact. energy: -0.575 local terms energy: -145.403447 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -395.505921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.505921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.967575 (E_RNA) where: Base-Base interactions energy: -294.345 where: short stacking energy: -119.886 Base-Backbone interact. energy: -1.724 local terms energy: -117.897930 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -32.220 Dist. restrs. and SS energy: 18.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -446.318072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.318072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.151185 (E_RNA) where: Base-Base interactions energy: -333.108 where: short stacking energy: -127.702 Base-Backbone interact. energy: -0.016 local terms energy: -117.026645 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: 3.833 (S_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: 18 Temperature: 0.900000 Total energy: -548.055226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.055226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.845810 (E_RNA) where: Base-Base interactions energy: -399.528 where: short stacking energy: -154.459 Base-Backbone interact. energy: -0.472 local terms energy: -151.845416 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -531.926899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.926899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.983919 (E_RNA) where: Base-Base interactions energy: -400.584 where: short stacking energy: -154.587 Base-Backbone interact. energy: 2.894 local terms energy: -135.293454 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -535.276867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.276867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.082709 (E_RNA) where: Base-Base interactions energy: -400.410 where: short stacking energy: -153.401 Base-Backbone interact. energy: -0.093 local terms energy: -135.580253 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -39.712 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: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -484.193282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.193282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.749440 (E_RNA) where: Base-Base interactions energy: -348.187 where: short stacking energy: -131.034 Base-Backbone interact. energy: -0.382 local terms energy: -141.179730 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -37.947 Dist. restrs. and SS energy: 5.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -503.527895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.527895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.478960 (E_RNA) where: Base-Base interactions energy: -371.467 where: short stacking energy: -134.774 Base-Backbone interact. energy: -0.002 local terms energy: -137.009804 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: 4.951 (S_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: 18 Temperature: 1.150000 Total energy: -494.838095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.838095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.100921 (E_RNA) where: Base-Base interactions energy: -361.842 where: short stacking energy: -142.305 Base-Backbone interact. energy: -1.096 local terms energy: -141.162610 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 9.263 (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: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -572.792573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.792573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.150829 (E_RNA) where: Base-Base interactions energy: -433.538 where: short stacking energy: -171.314 Base-Backbone interact. energy: -0.013 local terms energy: -142.031712 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.432 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -424.483050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.483050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.055347 (E_RNA) where: Base-Base interactions energy: -314.924 where: short stacking energy: -121.562 Base-Backbone interact. energy: -0.533 local terms energy: -121.949886 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -33.836 Dist. restrs. and SS energy: 12.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -455.461505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.461505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.381664 (E_RNA) where: Base-Base interactions energy: -339.761 where: short stacking energy: -128.881 Base-Backbone interact. energy: -0.295 local terms energy: -120.325776 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -34.906 Dist. restrs. and SS energy: 4.920 (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: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -382.247037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.247037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.527487 (E_RNA) where: Base-Base interactions energy: -284.630 where: short stacking energy: -111.755 Base-Backbone interact. energy: -0.400 local terms energy: -119.497280 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -32.965 Dist. restrs. and SS energy: 22.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -548.202977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.202977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.182717 (E_RNA) where: Base-Base interactions energy: -401.551 where: short stacking energy: -153.616 Base-Backbone interact. energy: 0.048 local terms energy: -148.679882 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -42.923 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: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -538.878433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.878433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.322402 (E_RNA) where: Base-Base interactions energy: -391.172 where: short stacking energy: -144.522 Base-Backbone interact. energy: -0.064 local terms energy: -149.087282 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -527.106138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.106138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.442229 (E_RNA) where: Base-Base interactions energy: -374.258 where: short stacking energy: -142.077 Base-Backbone interact. energy: 1.021 local terms energy: -158.205223 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -518.780495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.780495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.043041 (E_RNA) where: Base-Base interactions energy: -383.350 where: short stacking energy: -139.940 Base-Backbone interact. energy: -0.378 local terms energy: -138.314783 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 3.263 (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: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -494.518808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.518808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.640807 (E_RNA) where: Base-Base interactions energy: -371.524 where: short stacking energy: -142.392 Base-Backbone interact. energy: -0.680 local terms energy: -127.436516 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -37.223 Dist. restrs. and SS energy: 5.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -577.729653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.729653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.008786 (E_RNA) where: Base-Base interactions energy: -424.353 where: short stacking energy: -163.416 Base-Backbone interact. energy: -0.075 local terms energy: -153.580168 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -485.944257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.944257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.132539 (E_RNA) where: Base-Base interactions energy: -359.678 where: short stacking energy: -141.375 Base-Backbone interact. energy: -0.711 local terms energy: -132.743711 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 7.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -446.532914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.532914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.236204 (E_RNA) where: Base-Base interactions energy: -339.397 where: short stacking energy: -134.467 Base-Backbone interact. energy: 0.858 local terms energy: -119.697288 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: 11.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -422.943126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.943126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.425974 (E_RNA) where: Base-Base interactions energy: -328.816 where: short stacking energy: -124.591 Base-Backbone interact. energy: 0.330 local terms energy: -102.940102 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -27.657 Dist. restrs. and SS energy: 8.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -393.382844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.382844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.961964 (E_RNA) where: Base-Base interactions energy: -303.742 where: short stacking energy: -114.661 Base-Backbone interact. energy: 0.799 local terms energy: -114.038670 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -27.827 Dist. restrs. and SS energy: 23.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -555.062448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.062448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.520400 (E_RNA) where: Base-Base interactions energy: -415.201 where: short stacking energy: -156.171 Base-Backbone interact. energy: -0.463 local terms energy: -139.856247 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -39.790 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -551.185131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.185131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.436432 (E_RNA) where: Base-Base interactions energy: -394.655 where: short stacking energy: -151.718 Base-Backbone interact. energy: 0.573 local terms energy: -158.355076 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -42.228 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -526.970320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.970320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.931405 (E_RNA) where: Base-Base interactions energy: -386.835 where: short stacking energy: -147.205 Base-Backbone interact. energy: -0.330 local terms energy: -142.766350 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -523.589090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.589090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.815241 (E_RNA) where: Base-Base interactions energy: -389.726 where: short stacking energy: -148.122 Base-Backbone interact. energy: -0.038 local terms energy: -135.051244 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -588.444231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.444231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.667082 (E_RNA) where: Base-Base interactions energy: -432.730 where: short stacking energy: -167.769 Base-Backbone interact. energy: -0.005 local terms energy: -155.932647 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -482.667297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.667297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.442769 (E_RNA) where: Base-Base interactions energy: -360.214 where: short stacking energy: -145.153 Base-Backbone interact. energy: 0.281 local terms energy: -131.508856 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 8.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -487.071349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.071349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.421314 (E_RNA) where: Base-Base interactions energy: -365.753 where: short stacking energy: -145.916 Base-Backbone interact. energy: -1.667 local terms energy: -131.001644 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 11.350 (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: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -446.438205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.438205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.491779 (E_RNA) where: Base-Base interactions energy: -328.938 where: short stacking energy: -125.273 Base-Backbone interact. energy: -0.467 local terms energy: -132.087034 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -32.023 Dist. restrs. and SS energy: 15.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -447.404784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.404784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.861367 (E_RNA) where: Base-Base interactions energy: -339.832 where: short stacking energy: -115.523 Base-Backbone interact. energy: 0.187 local terms energy: -110.216054 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -28.883 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: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -403.536348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.536348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.758409 (E_RNA) where: Base-Base interactions energy: -292.065 where: short stacking energy: -119.980 Base-Backbone interact. energy: -0.576 local terms energy: -131.116788 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 20.222 (S_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: 21 Temperature: 0.900000 Total energy: -564.353440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.353440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.065876 (E_RNA) where: Base-Base interactions energy: -408.631 where: short stacking energy: -153.682 Base-Backbone interact. energy: -0.431 local terms energy: -156.004214 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -43.853 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: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -545.411747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.411747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.697659 (E_RNA) where: Base-Base interactions energy: -398.135 where: short stacking energy: -155.534 Base-Backbone interact. energy: -0.345 local terms energy: -149.217989 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 2.286 (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: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -540.734985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.734985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.617998 (E_RNA) where: Base-Base interactions energy: -399.497 where: short stacking energy: -146.157 Base-Backbone interact. energy: -0.027 local terms energy: -142.094122 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -37.242 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -604.674285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.674285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.877403 (E_RNA) where: Base-Base interactions energy: -441.699 where: short stacking energy: -172.545 Base-Backbone interact. energy: -0.122 local terms energy: -163.055961 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -520.870045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.870045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.948522 (E_RNA) where: Base-Base interactions energy: -381.447 where: short stacking energy: -140.326 Base-Backbone interact. energy: 1.416 local terms energy: -142.917927 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -504.630392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.630392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.947446 (E_RNA) where: Base-Base interactions energy: -376.288 where: short stacking energy: -141.826 Base-Backbone interact. energy: -0.426 local terms energy: -134.233814 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 6.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -458.742373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.742373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.241988 (E_RNA) where: Base-Base interactions energy: -341.855 where: short stacking energy: -129.211 Base-Backbone interact. energy: 0.370 local terms energy: -122.757462 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 5.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -440.937492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.937492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.411085 (E_RNA) where: Base-Base interactions energy: -339.937 where: short stacking energy: -130.643 Base-Backbone interact. energy: -0.106 local terms energy: -111.367655 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -35.215 Dist. restrs. and SS energy: 10.474 (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: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -436.087204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.087204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.775722 (E_RNA) where: Base-Base interactions energy: -328.651 where: short stacking energy: -126.727 Base-Backbone interact. energy: -1.087 local terms energy: -114.213060 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -30.452 Dist. restrs. and SS energy: 7.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -385.550396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.550396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.281861 (E_RNA) where: Base-Base interactions energy: -284.416 where: short stacking energy: -112.433 Base-Backbone interact. energy: 1.009 local terms energy: -126.875500 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 24.731 (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: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -555.095941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.095941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.030224 (E_RNA) where: Base-Base interactions energy: -406.415 where: short stacking energy: -150.623 Base-Backbone interact. energy: -0.742 local terms energy: -149.873441 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -40.728 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: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -570.795544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.795544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.615347 (E_RNA) where: Base-Base interactions energy: -414.490 where: short stacking energy: -162.667 Base-Backbone interact. energy: -0.534 local terms energy: -161.591331 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -34.075 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 5.820 (S_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: 22 Temperature: 1.000000 Total energy: -604.608486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.608486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.835162 (E_RNA) where: Base-Base interactions energy: -441.742 where: short stacking energy: -171.026 Base-Backbone interact. energy: -0.006 local terms energy: -163.087047 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -524.444787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.444787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.070191 (E_RNA) where: Base-Base interactions energy: -383.492 where: short stacking energy: -142.871 Base-Backbone interact. energy: -0.784 local terms energy: -144.794601 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -39.557 Dist. restrs. and SS energy: 4.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -497.107296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.107296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.461363 (E_RNA) where: Base-Base interactions energy: -365.424 where: short stacking energy: -145.405 Base-Backbone interact. energy: -0.431 local terms energy: -139.606370 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -39.777 Dist. restrs. and SS energy: 8.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -504.301165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.301165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.660290 (E_RNA) where: Base-Base interactions energy: -370.417 where: short stacking energy: -134.653 Base-Backbone interact. energy: -0.913 local terms energy: -134.330605 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 1.359 (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: 22 Temperature: 1.200000 Total energy: -464.111946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.111946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.576829 (E_RNA) where: Base-Base interactions energy: -346.624 where: short stacking energy: -131.084 Base-Backbone interact. energy: -0.049 local terms energy: -121.904037 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -34.885 Dist. restrs. and SS energy: 4.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -449.033709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.033709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.249953 (E_RNA) where: Base-Base interactions energy: -341.453 where: short stacking energy: -131.403 Base-Backbone interact. energy: -0.298 local terms energy: -114.499095 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: 7.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -409.233671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.233671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.000579 (E_RNA) where: Base-Base interactions energy: -322.141 where: short stacking energy: -125.982 Base-Backbone interact. energy: 1.650 local terms energy: -112.509220 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -27.548 Dist. restrs. and SS energy: 23.767 (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: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -411.353120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.353120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.209718 (E_RNA) where: Base-Base interactions energy: -308.974 where: short stacking energy: -110.926 Base-Backbone interact. energy: -0.916 local terms energy: -107.320411 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -29.648 Dist. restrs. and SS energy: 5.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -556.047330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.047330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.703542 (E_RNA) where: Base-Base interactions energy: -403.023 where: short stacking energy: -146.518 Base-Backbone interact. energy: 1.018 local terms energy: -155.698460 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -39.976 Dist. restrs. and SS energy: 1.656 (S_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: 23 Temperature: 0.950000 Total energy: -601.099695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.099695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.764794 (E_RNA) where: Base-Base interactions energy: -434.390 where: short stacking energy: -173.218 Base-Backbone interact. energy: -0.002 local terms energy: -167.372682 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -548.267657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.267657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.806997 (E_RNA) where: Base-Base interactions energy: -404.963 where: short stacking energy: -153.020 Base-Backbone interact. energy: -0.607 local terms energy: -144.236942 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -517.835914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.835914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.916516 (E_RNA) where: Base-Base interactions energy: -382.152 where: short stacking energy: -140.937 Base-Backbone interact. energy: -0.186 local terms energy: -137.578088 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 2.081 (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: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -522.799954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.799954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.830222 (E_RNA) where: Base-Base interactions energy: -391.316 where: short stacking energy: -153.096 Base-Backbone interact. energy: -1.198 local terms energy: -135.315773 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -40.516 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: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -508.272511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.272511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.392904 (E_RNA) where: Base-Base interactions energy: -361.345 where: short stacking energy: -132.476 Base-Backbone interact. energy: -0.269 local terms energy: -148.779147 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -37.071 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: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -468.574233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.574233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.170715 (E_RNA) where: Base-Base interactions energy: -346.534 where: short stacking energy: -132.862 Base-Backbone interact. energy: -1.239 local terms energy: -133.398175 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 12.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -415.936789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.936789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.895623 (E_RNA) where: Base-Base interactions energy: -315.308 where: short stacking energy: -127.669 Base-Backbone interact. energy: -0.940 local terms energy: -126.802348 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -37.153 Dist. restrs. and SS energy: 25.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -438.178694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.178694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.666895 (E_RNA) where: Base-Base interactions energy: -327.991 where: short stacking energy: -133.515 Base-Backbone interact. energy: 1.246 local terms energy: -120.921862 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: 9.488 (S_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: 23 Temperature: 1.350000 Total energy: -395.317307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.317307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.433049 (E_RNA) where: Base-Base interactions energy: -286.005 where: short stacking energy: -106.991 Base-Backbone interact. energy: -0.539 local terms energy: -115.888872 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -32.299 Dist. restrs. and SS energy: 7.116 (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: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -609.540493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.540493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.296046 (E_RNA) where: Base-Base interactions energy: -440.684 where: short stacking energy: -176.530 Base-Backbone interact. energy: -0.017 local terms energy: -169.595078 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -51.960 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -548.749823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.749823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.793224 (E_RNA) where: Base-Base interactions energy: -404.690 where: short stacking energy: -145.916 Base-Backbone interact. energy: -0.402 local terms energy: -143.701355 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -38.340 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: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -565.052251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.052251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.714868 (E_RNA) where: Base-Base interactions energy: -417.198 where: short stacking energy: -161.229 Base-Backbone interact. energy: -0.243 local terms energy: -152.274004 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -44.663 Dist. restrs. and SS energy: 4.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -521.834383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.834383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.437511 (E_RNA) where: Base-Base interactions energy: -386.140 where: short stacking energy: -147.690 Base-Backbone interact. energy: -0.091 local terms energy: -138.206504 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -500.900663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.900663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.157756 (E_RNA) where: Base-Base interactions energy: -365.588 where: short stacking energy: -138.912 Base-Backbone interact. energy: -0.693 local terms energy: -140.876353 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -42.837 Dist. restrs. and SS energy: 6.257 (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: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -497.206160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.206160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.441936 (E_RNA) where: Base-Base interactions energy: -364.525 where: short stacking energy: -136.538 Base-Backbone interact. energy: -0.437 local terms energy: -133.479873 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -445.557945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.557945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.138608 (E_RNA) where: Base-Base interactions energy: -333.639 where: short stacking energy: -133.856 Base-Backbone interact. energy: -1.327 local terms energy: -131.270882 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 19.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -439.572106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.572106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.413329 (E_RNA) where: Base-Base interactions energy: -317.667 where: short stacking energy: -123.680 Base-Backbone interact. energy: -0.731 local terms energy: -132.014899 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 10.841 (S_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: 24 Temperature: 1.300000 Total energy: -427.525288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.525288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.773119 (E_RNA) where: Base-Base interactions energy: -323.041 where: short stacking energy: -125.095 Base-Backbone interact. energy: -0.510 local terms energy: -116.222602 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -33.537 Dist. restrs. and SS energy: 12.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -443.721941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.721941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.558153 (E_RNA) where: Base-Base interactions energy: -319.084 where: short stacking energy: -119.618 Base-Backbone interact. energy: 0.076 local terms energy: -130.549633 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -32.516 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: 25 Temperature: 0.900000 Total energy: -606.720215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.720215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.893776 (E_RNA) where: Base-Base interactions energy: -438.574 where: short stacking energy: -168.931 Base-Backbone interact. energy: -0.017 local terms energy: -168.302254 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -52.834 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -566.698105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.698105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.574315 (E_RNA) where: Base-Base interactions energy: -416.141 where: short stacking energy: -163.840 Base-Backbone interact. energy: -0.446 local terms energy: -153.986636 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -43.877 Dist. restrs. and SS energy: 3.876 (S_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: 25 Temperature: 1.000000 Total energy: -543.986482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.986482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.354965 (E_RNA) where: Base-Base interactions energy: -399.676 where: short stacking energy: -148.583 Base-Backbone interact. energy: 2.089 local terms energy: -146.768214 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -38.405 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: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -524.694973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.694973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.881465 (E_RNA) where: Base-Base interactions energy: -393.251 where: short stacking energy: -148.010 Base-Backbone interact. energy: 0.853 local terms energy: -134.483447 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: 2.186 (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: 25 Temperature: 1.100000 Total energy: -481.409691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.409691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.287078 (E_RNA) where: Base-Base interactions energy: -353.923 where: short stacking energy: -139.254 Base-Backbone interact. energy: -0.249 local terms energy: -131.115230 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -509.547037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.547037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.299510 (E_RNA) where: Base-Base interactions energy: -376.961 where: short stacking energy: -142.034 Base-Backbone interact. energy: 0.771 local terms energy: -134.109566 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -39.470 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: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -425.266519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.266519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.029396 (E_RNA) where: Base-Base interactions energy: -319.916 where: short stacking energy: -118.623 Base-Backbone interact. energy: 0.116 local terms energy: -128.230022 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -26.753 Dist. restrs. and SS energy: 22.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -437.371089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.371089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.167314 (E_RNA) where: Base-Base interactions energy: -322.106 where: short stacking energy: -125.129 Base-Backbone interact. energy: -0.361 local terms energy: -128.132264 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -35.225 Dist. restrs. and SS energy: 11.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -427.909644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.909644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.553572 (E_RNA) where: Base-Base interactions energy: -331.169 where: short stacking energy: -129.833 Base-Backbone interact. energy: -0.686 local terms energy: -113.058729 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -32.135 Dist. restrs. and SS energy: 15.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -433.087941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.087941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.263086 (E_RNA) where: Base-Base interactions energy: -327.557 where: short stacking energy: -120.862 Base-Backbone interact. energy: 0.095 local terms energy: -114.800414 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -35.106 Dist. restrs. and SS energy: 9.175 (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: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -608.581186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.581186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.953359 (E_RNA) where: Base-Base interactions energy: -449.962 where: short stacking energy: -172.695 Base-Backbone interact. energy: -0.004 local terms energy: -158.987409 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -45.735 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -568.887929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.887929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.082782 (E_RNA) where: Base-Base interactions energy: -417.929 where: short stacking energy: -159.338 Base-Backbone interact. energy: -0.975 local terms energy: -153.178694 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -46.619 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: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -545.227277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.227277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.435604 (E_RNA) where: Base-Base interactions energy: -402.734 where: short stacking energy: -148.355 Base-Backbone interact. energy: 0.835 local terms energy: -143.536997 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -523.976135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.976135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.063437 (E_RNA) where: Base-Base interactions energy: -386.047 where: short stacking energy: -145.368 Base-Backbone interact. energy: -0.786 local terms energy: -140.230019 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -526.979625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.979625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.513433 (E_RNA) where: Base-Base interactions energy: -385.507 where: short stacking energy: -145.813 Base-Backbone interact. energy: -0.419 local terms energy: -142.586671 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -476.741354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.741354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.331742 (E_RNA) where: Base-Base interactions energy: -348.712 where: short stacking energy: -124.918 Base-Backbone interact. energy: 0.789 local terms energy: -132.408353 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -448.365604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.365604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.430734 (E_RNA) where: Base-Base interactions energy: -325.934 where: short stacking energy: -124.331 Base-Backbone interact. energy: -1.423 local terms energy: -132.074178 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -31.799 Dist. restrs. and SS energy: 11.065 (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: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -412.998699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.998699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.333382 (E_RNA) where: Base-Base interactions energy: -313.799 where: short stacking energy: -120.176 Base-Backbone interact. energy: -1.101 local terms energy: -118.433550 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -34.253 Dist. restrs. and SS energy: 20.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -442.320572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.320572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.717879 (E_RNA) where: Base-Base interactions energy: -333.634 where: short stacking energy: -122.703 Base-Backbone interact. energy: -0.024 local terms energy: -116.059417 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -34.210 Dist. restrs. and SS energy: 7.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -394.497660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.497660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.500359 (E_RNA) where: Base-Base interactions energy: -290.680 where: short stacking energy: -103.828 Base-Backbone interact. energy: -2.318 local terms energy: -110.864685 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -29.560 Dist. restrs. and SS energy: 9.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -608.420228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.420228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.627920 (E_RNA) where: Base-Base interactions energy: -444.606 where: short stacking energy: -173.747 Base-Backbone interact. energy: -0.002 local terms energy: -164.020567 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -574.399057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.399057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.259463 (E_RNA) where: Base-Base interactions energy: -425.000 where: short stacking energy: -160.104 Base-Backbone interact. energy: 0.150 local terms energy: -153.409403 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -45.208 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: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -547.126710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.126710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.880938 (E_RNA) where: Base-Base interactions energy: -397.990 where: short stacking energy: -145.886 Base-Backbone interact. energy: -0.294 local terms energy: -149.596861 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -40.706 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: 4, replica: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -524.564352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.564352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.540232 (E_RNA) where: Base-Base interactions energy: -378.145 where: short stacking energy: -137.018 Base-Backbone interact. energy: 1.266 local terms energy: -148.661504 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -37.000 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: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -501.673275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.673275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.449701 (E_RNA) where: Base-Base interactions energy: -373.180 where: short stacking energy: -141.418 Base-Backbone interact. energy: -0.107 local terms energy: -132.162268 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 3.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -472.514366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.514366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.374727 (E_RNA) where: Base-Base interactions energy: -351.446 where: short stacking energy: -134.211 Base-Backbone interact. energy: -0.210 local terms energy: -126.719288 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: 5.860 (S_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: 27 Temperature: 1.200000 Total energy: -458.075015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.075015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.437374 (E_RNA) where: Base-Base interactions energy: -328.370 where: short stacking energy: -119.885 Base-Backbone interact. energy: -0.895 local terms energy: -136.172035 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -28.611 Dist. restrs. and SS energy: 7.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -440.205902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.205902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.295781 (E_RNA) where: Base-Base interactions energy: -320.443 where: short stacking energy: -124.796 Base-Backbone interact. energy: -0.066 local terms energy: -123.787174 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -33.367 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -397.291897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.291897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.491344 (E_RNA) where: Base-Base interactions energy: -294.348 where: short stacking energy: -118.817 Base-Backbone interact. energy: -0.510 local terms energy: -121.632836 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -34.069 Dist. restrs. and SS energy: 19.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -402.152826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.152826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.741965 (E_RNA) where: Base-Base interactions energy: -303.429 where: short stacking energy: -114.764 Base-Backbone interact. energy: -0.717 local terms energy: -107.696237 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -32.101 Dist. restrs. and SS energy: 8.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -613.123897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.123897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.403261 (E_RNA) where: Base-Base interactions energy: -448.739 where: short stacking energy: -173.594 Base-Backbone interact. energy: -0.160 local terms energy: -164.505056 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -569.922764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.922764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.502631 (E_RNA) where: Base-Base interactions energy: -427.049 where: short stacking energy: -165.469 Base-Backbone interact. energy: -0.382 local terms energy: -146.071410 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -45.456 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: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -553.144196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.144196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.794240 (E_RNA) where: Base-Base interactions energy: -407.950 where: short stacking energy: -149.408 Base-Backbone interact. energy: 1.023 local terms energy: -146.866877 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -547.502408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.502408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.750465 (E_RNA) where: Base-Base interactions energy: -408.283 where: short stacking energy: -147.282 Base-Backbone interact. energy: 1.312 local terms energy: -140.779277 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -40.725 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -504.854774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.854774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.039578 (E_RNA) where: Base-Base interactions energy: -359.685 where: short stacking energy: -140.042 Base-Backbone interact. energy: -0.026 local terms energy: -147.328956 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -494.747354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.747354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.410055 (E_RNA) where: Base-Base interactions energy: -366.632 where: short stacking energy: -134.834 Base-Backbone interact. energy: -0.402 local terms energy: -131.376307 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -39.338 Dist. restrs. and SS energy: 3.663 (S_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: 28 Temperature: 1.200000 Total energy: -452.386897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.386897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.346910 (E_RNA) where: Base-Base interactions energy: -326.499 where: short stacking energy: -120.732 Base-Backbone interact. energy: -0.571 local terms energy: -133.277674 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 7.960 (S_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: 28 Temperature: 1.250000 Total energy: -464.811177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.811177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.083198 (E_RNA) where: Base-Base interactions energy: -339.625 where: short stacking energy: -125.161 Base-Backbone interact. energy: -0.878 local terms energy: -131.580335 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: 7.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -396.504696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.504696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.674107 (E_RNA) where: Base-Base interactions energy: -305.239 where: short stacking energy: -119.709 Base-Backbone interact. energy: -1.115 local terms energy: -104.263937 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -29.564 Dist. restrs. and SS energy: 13.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -401.278927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.278927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.870805 (E_RNA) where: Base-Base interactions energy: -301.911 where: short stacking energy: -113.718 Base-Backbone interact. energy: 0.532 local terms energy: -123.401691 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -33.639 Dist. restrs. and SS energy: 22.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -610.763422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.763422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.936109 (E_RNA) where: Base-Base interactions energy: -443.957 where: short stacking energy: -170.183 Base-Backbone interact. energy: -0.015 local terms energy: -166.964782 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -559.956914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.956914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.232229 (E_RNA) where: Base-Base interactions energy: -413.754 where: short stacking energy: -149.841 Base-Backbone interact. energy: -0.925 local terms energy: -145.553961 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -38.264 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: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -560.853847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.853847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.345698 (E_RNA) where: Base-Base interactions energy: -406.900 where: short stacking energy: -159.176 Base-Backbone interact. energy: -0.298 local terms energy: -157.148379 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -46.186 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: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -541.727178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.727178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.501201 (E_RNA) where: Base-Base interactions energy: -395.806 where: short stacking energy: -144.283 Base-Backbone interact. energy: 0.016 local terms energy: -146.710635 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -497.518611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.518611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.187743 (E_RNA) where: Base-Base interactions energy: -371.589 where: short stacking energy: -146.566 Base-Backbone interact. energy: 0.225 local terms energy: -128.823852 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -36.047 Dist. restrs. and SS energy: 2.669 (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: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -503.684899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.684899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.509234 (E_RNA) where: Base-Base interactions energy: -370.140 where: short stacking energy: -144.728 Base-Backbone interact. energy: -1.038 local terms energy: -136.330940 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 3.824 (S_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: 29 Temperature: 1.200000 Total energy: -550.698992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.698992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.984902 (E_RNA) where: Base-Base interactions energy: -410.770 where: short stacking energy: -154.265 Base-Backbone interact. energy: -0.984 local terms energy: -139.230699 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -43.636 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: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -482.814394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.814394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.997754 (E_RNA) where: Base-Base interactions energy: -366.694 where: short stacking energy: -139.780 Base-Backbone interact. energy: -0.054 local terms energy: -120.249418 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 4.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -404.817706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.817706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.506135 (E_RNA) where: Base-Base interactions energy: -291.581 where: short stacking energy: -103.231 Base-Backbone interact. energy: -0.713 local terms energy: -126.212103 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -30.263 Dist. restrs. and SS energy: 13.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -398.159000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.159000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.888035 (E_RNA) where: Base-Base interactions energy: -295.852 where: short stacking energy: -112.928 Base-Backbone interact. energy: -1.004 local terms energy: -124.032454 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -29.647 Dist. restrs. and SS energy: 22.729 (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: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -606.255501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.255501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.405034 (E_RNA) where: Base-Base interactions energy: -439.879 where: short stacking energy: -167.488 Base-Backbone interact. energy: -0.014 local terms energy: -166.512850 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -544.423513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.423513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.774807 (E_RNA) where: Base-Base interactions energy: -406.745 where: short stacking energy: -152.496 Base-Backbone interact. energy: -1.160 local terms energy: -136.868901 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -38.307 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: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -558.510454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.510454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.842740 (E_RNA) where: Base-Base interactions energy: -416.237 where: short stacking energy: -158.829 Base-Backbone interact. energy: -0.349 local terms energy: -142.256316 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -42.930 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: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -533.433317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.433317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.451460 (E_RNA) where: Base-Base interactions energy: -395.796 where: short stacking energy: -151.034 Base-Backbone interact. energy: 3.274 local terms energy: -141.929303 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -40.699 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -496.342176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.342176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.339871 (E_RNA) where: Base-Base interactions energy: -364.794 where: short stacking energy: -127.751 Base-Backbone interact. energy: -0.138 local terms energy: -135.407587 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 3.998 (S_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: 30 Temperature: 1.150000 Total energy: -496.277939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.277939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.260306 (E_RNA) where: Base-Base interactions energy: -360.819 where: short stacking energy: -137.101 Base-Backbone interact. energy: -0.192 local terms energy: -137.249638 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -34.611 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -499.336765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.336765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.460299 (E_RNA) where: Base-Base interactions energy: -372.499 where: short stacking energy: -146.798 Base-Backbone interact. energy: 0.042 local terms energy: -129.002846 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -40.505 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -549.253101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.253101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.718427 (E_RNA) where: Base-Base interactions energy: -405.267 where: short stacking energy: -150.285 Base-Backbone interact. energy: -0.632 local terms energy: -143.819353 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -419.835345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.835345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.544048 (E_RNA) where: Base-Base interactions energy: -313.976 where: short stacking energy: -119.231 Base-Backbone interact. energy: 4.201 local terms energy: -121.768354 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -31.176 Dist. restrs. and SS energy: 11.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -393.940344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.940344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.077260 (E_RNA) where: Base-Base interactions energy: -302.957 where: short stacking energy: -114.432 Base-Backbone interact. energy: 0.228 local terms energy: -112.348539 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -33.186 Dist. restrs. and SS energy: 21.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -611.419323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.419323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.506363 (E_RNA) where: Base-Base interactions energy: -449.637 where: short stacking energy: -172.243 Base-Backbone interact. energy: -0.124 local terms energy: -161.744971 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -564.221959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.221959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.652480 (E_RNA) where: Base-Base interactions energy: -416.913 where: short stacking energy: -153.030 Base-Backbone interact. energy: -0.398 local terms energy: -147.341782 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -43.938 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -553.317720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.317720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.075401 (E_RNA) where: Base-Base interactions energy: -400.436 where: short stacking energy: -147.052 Base-Backbone interact. energy: 0.372 local terms energy: -154.011732 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -37.373 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: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -540.817281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.817281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.922073 (E_RNA) where: Base-Base interactions energy: -406.647 where: short stacking energy: -148.359 Base-Backbone interact. energy: 2.350 local terms energy: -136.624776 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -41.359 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -488.673573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.673573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.185189 (E_RNA) where: Base-Base interactions energy: -361.106 where: short stacking energy: -130.712 Base-Backbone interact. energy: -0.746 local terms energy: -130.333165 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -37.252 Dist. restrs. and SS energy: 3.512 (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: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -509.023332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.023332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.677283 (E_RNA) where: Base-Base interactions energy: -367.193 where: short stacking energy: -138.907 Base-Backbone interact. energy: 0.265 local terms energy: -143.222732 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -483.600436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.600436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.141494 (E_RNA) where: Base-Base interactions energy: -354.191 where: short stacking energy: -133.375 Base-Backbone interact. energy: 1.381 local terms energy: -132.330950 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -35.147 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -546.499320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.499320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.216704 (E_RNA) where: Base-Base interactions energy: -404.724 where: short stacking energy: -152.190 Base-Backbone interact. energy: -0.472 local terms energy: -142.020154 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -43.256 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: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -428.395068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.395068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.779302 (E_RNA) where: Base-Base interactions energy: -313.327 where: short stacking energy: -123.287 Base-Backbone interact. energy: -0.540 local terms energy: -122.912357 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -31.684 Dist. restrs. and SS energy: 8.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -394.197673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.197673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.218091 (E_RNA) where: Base-Base interactions energy: -313.494 where: short stacking energy: -120.860 Base-Backbone interact. energy: -1.539 local terms energy: -105.184552 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -35.164 Dist. restrs. and SS energy: 26.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -615.780197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.780197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.061407 (E_RNA) where: Base-Base interactions energy: -447.555 where: short stacking energy: -175.815 Base-Backbone interact. energy: 0.248 local terms energy: -168.753740 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -565.206367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.206367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.373155 (E_RNA) where: Base-Base interactions energy: -417.713 where: short stacking energy: -154.298 Base-Backbone interact. energy: -0.392 local terms energy: -147.268277 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -45.134 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -543.024536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.024536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.983954 (E_RNA) where: Base-Base interactions energy: -397.379 where: short stacking energy: -151.808 Base-Backbone interact. energy: 0.850 local terms energy: -148.455218 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -41.561 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -533.850130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.850130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.685636 (E_RNA) where: Base-Base interactions energy: -391.824 where: short stacking energy: -140.634 Base-Backbone interact. energy: -1.179 local terms energy: -141.682484 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -529.881795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.881795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.746854 (E_RNA) where: Base-Base interactions energy: -397.633 where: short stacking energy: -150.155 Base-Backbone interact. energy: 0.347 local terms energy: -134.461275 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -40.684 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -481.588928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.588928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.295733 (E_RNA) where: Base-Base interactions energy: -353.290 where: short stacking energy: -132.181 Base-Backbone interact. energy: -0.282 local terms energy: -132.724148 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -551.906546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.906546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.103642 (E_RNA) where: Base-Base interactions energy: -408.174 where: short stacking energy: -150.355 Base-Backbone interact. energy: -0.979 local terms energy: -142.951357 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -44.556 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -475.377947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.377947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.711592 (E_RNA) where: Base-Base interactions energy: -348.751 where: short stacking energy: -134.080 Base-Backbone interact. energy: -0.399 local terms energy: -129.562014 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -35.112 Dist. restrs. and SS energy: 3.334 (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: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -410.449537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.449537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.870795 (E_RNA) where: Base-Base interactions energy: -304.671 where: short stacking energy: -124.157 Base-Backbone interact. energy: -0.413 local terms energy: -114.820306 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -35.852 Dist. restrs. and SS energy: 9.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -406.358088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.358088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.160688 (E_RNA) where: Base-Base interactions energy: -303.509 where: short stacking energy: -112.998 Base-Backbone interact. energy: -0.606 local terms energy: -129.046045 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -29.584 Dist. restrs. and SS energy: 26.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -604.021948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.021948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.471102 (E_RNA) where: Base-Base interactions energy: -445.438 where: short stacking energy: -170.926 Base-Backbone interact. energy: -0.005 local terms energy: -160.099538 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -574.439583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.439583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.812406 (E_RNA) where: Base-Base interactions energy: -428.593 where: short stacking energy: -160.505 Base-Backbone interact. energy: -0.427 local terms energy: -145.792728 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -43.437 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: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -549.314285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.314285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.164575 (E_RNA) where: Base-Base interactions energy: -406.548 where: short stacking energy: -154.066 Base-Backbone interact. energy: 2.321 local terms energy: -145.937427 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -533.435319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.435319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.772856 (E_RNA) where: Base-Base interactions energy: -387.252 where: short stacking energy: -147.810 Base-Backbone interact. energy: 0.078 local terms energy: -148.598835 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -40.690 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: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -523.024334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.024334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.965562 (E_RNA) where: Base-Base interactions energy: -377.494 where: short stacking energy: -139.894 Base-Backbone interact. energy: -0.553 local terms energy: -145.918225 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -37.983 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: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -554.485822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.485822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.696594 (E_RNA) where: Base-Base interactions energy: -412.349 where: short stacking energy: -159.460 Base-Backbone interact. energy: -0.750 local terms energy: -141.597249 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -45.800 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -479.264066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.264066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.116165 (E_RNA) where: Base-Base interactions energy: -360.634 where: short stacking energy: -143.408 Base-Backbone interact. energy: 0.127 local terms energy: -126.610063 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 7.852 (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: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -470.168141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.168141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.272619 (E_RNA) where: Base-Base interactions energy: -349.999 where: short stacking energy: -136.765 Base-Backbone interact. energy: 1.085 local terms energy: -124.358629 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -36.628 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -430.196858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.196858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.921016 (E_RNA) where: Base-Base interactions energy: -311.794 where: short stacking energy: -114.370 Base-Backbone interact. energy: -0.610 local terms energy: -125.517662 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -31.355 Dist. restrs. and SS energy: 7.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -416.866043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.866043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.554451 (E_RNA) where: Base-Base interactions energy: -325.871 where: short stacking energy: -121.237 Base-Backbone interact. energy: -1.262 local terms energy: -116.420980 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -31.957 Dist. restrs. and SS energy: 26.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -611.695210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.695210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.773417 (E_RNA) where: Base-Base interactions energy: -448.922 where: short stacking energy: -170.870 Base-Backbone interact. energy: -0.164 local terms energy: -163.785082 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -577.786308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.786308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.008934 (E_RNA) where: Base-Base interactions energy: -421.993 where: short stacking energy: -153.978 Base-Backbone interact. energy: -0.327 local terms energy: -155.688609 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -45.049 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -551.124544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.124544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.455449 (E_RNA) where: Base-Base interactions energy: -410.197 where: short stacking energy: -149.733 Base-Backbone interact. energy: 0.860 local terms energy: -142.118783 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -40.629 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -527.747520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.747520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.201351 (E_RNA) where: Base-Base interactions energy: -394.817 where: short stacking energy: -149.593 Base-Backbone interact. energy: 1.827 local terms energy: -137.211657 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -38.858 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: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -558.082591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.082591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.466618 (E_RNA) where: Base-Base interactions energy: -409.595 where: short stacking energy: -156.122 Base-Backbone interact. energy: -0.916 local terms energy: -147.955565 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -43.501 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: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -532.724636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.724636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.287465 (E_RNA) where: Base-Base interactions energy: -389.404 where: short stacking energy: -143.361 Base-Backbone interact. energy: -0.346 local terms energy: -143.536935 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -509.421534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.421534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.668729 (E_RNA) where: Base-Base interactions energy: -368.895 where: short stacking energy: -139.665 Base-Backbone interact. energy: -0.140 local terms energy: -141.634229 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -39.192 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: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -467.344431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.344431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.164100 (E_RNA) where: Base-Base interactions energy: -359.502 where: short stacking energy: -137.468 Base-Backbone interact. energy: -0.088 local terms energy: -111.026203 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -35.578 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -415.024661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.024661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.598359 (E_RNA) where: Base-Base interactions energy: -319.315 where: short stacking energy: -126.926 Base-Backbone interact. energy: -0.905 local terms energy: -122.378842 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 27.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -400.686324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.686324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.179167 (E_RNA) where: Base-Base interactions energy: -292.589 where: short stacking energy: -112.478 Base-Backbone interact. energy: 1.040 local terms energy: -125.362277 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -30.424 Dist. restrs. and SS energy: 15.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -612.129483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.129483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.329493 (E_RNA) where: Base-Base interactions energy: -440.762 where: short stacking energy: -169.528 Base-Backbone interact. energy: -0.000 local terms energy: -171.566983 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -49.080 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: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -577.412058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.412058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.757953 (E_RNA) where: Base-Base interactions energy: -416.848 where: short stacking energy: -155.583 Base-Backbone interact. energy: -0.337 local terms energy: -160.572552 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -45.442 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -562.336097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.336097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.570691 (E_RNA) where: Base-Base interactions energy: -427.423 where: short stacking energy: -163.234 Base-Backbone interact. energy: -0.255 local terms energy: -134.892634 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -40.843 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: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -572.627345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.627345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.785890 (E_RNA) where: Base-Base interactions energy: -425.626 where: short stacking energy: -164.975 Base-Backbone interact. energy: -0.732 local terms energy: -146.427737 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -522.023987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.023987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.070639 (E_RNA) where: Base-Base interactions energy: -389.107 where: short stacking energy: -149.375 Base-Backbone interact. energy: -0.011 local terms energy: -133.953109 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -519.001708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.001708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.527106 (E_RNA) where: Base-Base interactions energy: -389.602 where: short stacking energy: -140.543 Base-Backbone interact. energy: -0.213 local terms energy: -129.711713 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -35.844 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: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -504.841305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.841305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.740201 (E_RNA) where: Base-Base interactions energy: -379.855 where: short stacking energy: -136.414 Base-Backbone interact. energy: -0.345 local terms energy: -125.539514 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -483.464679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.464679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.693464 (E_RNA) where: Base-Base interactions energy: -370.260 where: short stacking energy: -142.995 Base-Backbone interact. energy: -0.221 local terms energy: -124.211984 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 11.229 (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: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -428.221678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.221678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.531892 (E_RNA) where: Base-Base interactions energy: -317.328 where: short stacking energy: -135.807 Base-Backbone interact. energy: -1.010 local terms energy: -133.726215 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 23.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -401.639536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.639536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.636176 (E_RNA) where: Base-Base interactions energy: -307.521 where: short stacking energy: -129.905 Base-Backbone interact. energy: 0.699 local terms energy: -114.814485 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -15.351 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: 19.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -610.429553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.429553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.545161 (E_RNA) where: Base-Base interactions energy: -433.449 where: short stacking energy: -164.538 Base-Backbone interact. energy: -0.002 local terms energy: -177.093821 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -575.635207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.635207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.035348 (E_RNA) where: Base-Base interactions energy: -420.783 where: short stacking energy: -155.006 Base-Backbone interact. energy: -0.500 local terms energy: -154.752262 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -34.214 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -44.840 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -584.124301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.124301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.233985 (E_RNA) where: Base-Base interactions energy: -430.279 where: short stacking energy: -164.187 Base-Backbone interact. energy: -1.127 local terms energy: -152.827819 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -45.064 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -547.897517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.897517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.477421 (E_RNA) where: Base-Base interactions energy: -403.624 where: short stacking energy: -148.314 Base-Backbone interact. energy: 2.489 local terms energy: -147.342886 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -42.012 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: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -546.355173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.355173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.210093 (E_RNA) where: Base-Base interactions energy: -409.717 where: short stacking energy: -152.569 Base-Backbone interact. energy: -0.005 local terms energy: -137.488713 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -511.385032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.385032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.335166 (E_RNA) where: Base-Base interactions energy: -370.815 where: short stacking energy: -140.843 Base-Backbone interact. energy: 2.273 local terms energy: -143.792810 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -502.583551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.583551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.782734 (E_RNA) where: Base-Base interactions energy: -368.920 where: short stacking energy: -140.225 Base-Backbone interact. energy: -0.944 local terms energy: -134.918558 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -506.899427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.899427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.705078 (E_RNA) where: Base-Base interactions energy: -376.986 where: short stacking energy: -137.700 Base-Backbone interact. energy: 0.706 local terms energy: -131.424902 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -415.283196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.283196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.839347 (E_RNA) where: Base-Base interactions energy: -313.753 where: short stacking energy: -119.124 Base-Backbone interact. energy: -0.791 local terms energy: -109.295605 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -14.391 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: 8.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -421.601969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.601969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.629079 (E_RNA) where: Base-Base interactions energy: -331.590 where: short stacking energy: -127.212 Base-Backbone interact. energy: -0.467 local terms energy: -111.810398 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 22.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -614.155939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.155939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.423733 (E_RNA) where: Base-Base interactions energy: -446.404 where: short stacking energy: -174.929 Base-Backbone interact. energy: -0.001 local terms energy: -168.018121 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -50.993 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: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -580.087117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.087117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.406275 (E_RNA) where: Base-Base interactions energy: -422.174 where: short stacking energy: -159.291 Base-Backbone interact. energy: -0.550 local terms energy: -157.681946 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -44.218 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -567.246906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.246906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.660682 (E_RNA) where: Base-Base interactions energy: -411.988 where: short stacking energy: -156.386 Base-Backbone interact. energy: -0.560 local terms energy: -155.113184 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -45.179 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: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -552.066008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.066008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.401934 (E_RNA) where: Base-Base interactions energy: -409.045 where: short stacking energy: -152.720 Base-Backbone interact. energy: -0.019 local terms energy: -143.337746 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -39.592 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: 37 Temperature: 1.100000 Total energy: -542.548736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.548736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.661679 (E_RNA) where: Base-Base interactions energy: -399.570 where: short stacking energy: -150.297 Base-Backbone interact. energy: 0.123 local terms energy: -144.214187 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -505.406155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.406155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.573324 (E_RNA) where: Base-Base interactions energy: -373.836 where: short stacking energy: -147.583 Base-Backbone interact. energy: 1.154 local terms energy: -133.892149 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -38.096 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: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -486.116771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.116771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.389659 (E_RNA) where: Base-Base interactions energy: -361.995 where: short stacking energy: -136.195 Base-Backbone interact. energy: -0.024 local terms energy: -126.371098 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -34.113 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -508.360895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.360895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.776160 (E_RNA) where: Base-Base interactions energy: -370.569 where: short stacking energy: -140.993 Base-Backbone interact. energy: -0.638 local terms energy: -139.569271 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -41.395 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -422.702657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.702657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.880701 (E_RNA) where: Base-Base interactions energy: -321.877 where: short stacking energy: -131.811 Base-Backbone interact. energy: 0.924 local terms energy: -110.927788 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -38.752 Dist. restrs. and SS energy: 9.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -425.150051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.150051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.182319 (E_RNA) where: Base-Base interactions energy: -323.390 where: short stacking energy: -126.798 Base-Backbone interact. energy: -0.519 local terms energy: -120.868767 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 19.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -614.854373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.854373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.086676 (E_RNA) where: Base-Base interactions energy: -452.794 where: short stacking energy: -175.016 Base-Backbone interact. energy: -0.001 local terms energy: -162.291397 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -51.329 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: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -584.198558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.198558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.582453 (E_RNA) where: Base-Base interactions energy: -430.822 where: short stacking energy: -166.895 Base-Backbone interact. energy: -0.895 local terms energy: -152.865060 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -45.715 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: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -557.052106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.052106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.635430 (E_RNA) where: Base-Base interactions energy: -406.974 where: short stacking energy: -149.187 Base-Backbone interact. energy: -0.009 local terms energy: -150.652487 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -553.838268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.838268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.597894 (E_RNA) where: Base-Base interactions energy: -405.928 where: short stacking energy: -155.831 Base-Backbone interact. energy: -0.718 local terms energy: -147.952089 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -537.759294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.759294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.295551 (E_RNA) where: Base-Base interactions energy: -395.570 where: short stacking energy: -150.722 Base-Backbone interact. energy: 0.008 local terms energy: -142.732848 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -42.322 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -516.988919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.988919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.535262 (E_RNA) where: Base-Base interactions energy: -381.053 where: short stacking energy: -136.466 Base-Backbone interact. energy: 1.449 local terms energy: -139.931379 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -36.947 Dist. restrs. and SS energy: 2.546 (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: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -521.570828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.570828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.444770 (E_RNA) where: Base-Base interactions energy: -380.277 where: short stacking energy: -141.036 Base-Backbone interact. energy: -0.168 local terms energy: -141.999597 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -41.263 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -498.667108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.667108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.557396 (E_RNA) where: Base-Base interactions energy: -368.770 where: short stacking energy: -136.112 Base-Backbone interact. energy: -0.079 local terms energy: -130.708530 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -424.039868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.039868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.098368 (E_RNA) where: Base-Base interactions energy: -314.514 where: short stacking energy: -114.753 Base-Backbone interact. energy: 1.519 local terms energy: -115.102818 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -33.336 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -419.942402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.942402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.046224 (E_RNA) where: Base-Base interactions energy: -314.819 where: short stacking energy: -124.855 Base-Backbone interact. energy: -1.178 local terms energy: -126.542772 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -30.703 Dist. restrs. and SS energy: 22.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -613.898190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.898190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.157156 (E_RNA) where: Base-Base interactions energy: -447.360 where: short stacking energy: -172.499 Base-Backbone interact. energy: -0.001 local terms energy: -166.796466 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -51.633 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -579.782740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.782740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.011054 (E_RNA) where: Base-Base interactions energy: -420.856 where: short stacking energy: -159.584 Base-Backbone interact. energy: -0.924 local terms energy: -158.230862 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -563.877021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.877021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.039480 (E_RNA) where: Base-Base interactions energy: -423.860 where: short stacking energy: -162.109 Base-Backbone interact. energy: -0.019 local terms energy: -140.159909 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -44.010 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -562.008283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.008283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.175850 (E_RNA) where: Base-Base interactions energy: -411.171 where: short stacking energy: -155.168 Base-Backbone interact. energy: -0.462 local terms energy: -150.542846 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -45.824 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: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -538.437208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.437208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.406862 (E_RNA) where: Base-Base interactions energy: -391.172 where: short stacking energy: -148.147 Base-Backbone interact. energy: -1.381 local terms energy: -146.853404 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -42.585 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -519.562013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.562013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.333481 (E_RNA) where: Base-Base interactions energy: -386.376 where: short stacking energy: -140.674 Base-Backbone interact. energy: -0.367 local terms energy: -136.590372 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -41.704 Dist. restrs. and SS energy: 3.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -496.950009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.950009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.350378 (E_RNA) where: Base-Base interactions energy: -374.408 where: short stacking energy: -141.936 Base-Backbone interact. energy: -0.487 local terms energy: -126.455293 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -499.779451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.779451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.663869 (E_RNA) where: Base-Base interactions energy: -381.300 where: short stacking energy: -135.336 Base-Backbone interact. energy: 0.239 local terms energy: -119.602965 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -36.829 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: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -426.921374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.921374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.770345 (E_RNA) where: Base-Base interactions energy: -313.686 where: short stacking energy: -120.325 Base-Backbone interact. energy: -0.677 local terms energy: -121.407869 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -34.139 Dist. restrs. and SS energy: 8.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -392.517972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.517972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.338429 (E_RNA) where: Base-Base interactions energy: -306.979 where: short stacking energy: -118.963 Base-Backbone interact. energy: -0.457 local terms energy: -109.901932 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -33.145 Dist. restrs. and SS energy: 24.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -588.054548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.054548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.264964 (E_RNA) where: Base-Base interactions energy: -428.187 where: short stacking energy: -163.996 Base-Backbone interact. energy: -1.171 local terms energy: -158.906737 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -43.630 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: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -602.535422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.535422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.834983 (E_RNA) where: Base-Base interactions energy: -444.405 where: short stacking energy: -174.887 Base-Backbone interact. energy: -0.001 local terms energy: -159.149499 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -572.396613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.396613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.680695 (E_RNA) where: Base-Base interactions energy: -414.171 where: short stacking energy: -157.497 Base-Backbone interact. energy: -0.515 local terms energy: -157.994808 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -47.816 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: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -562.742574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.742574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.238182 (E_RNA) where: Base-Base interactions energy: -417.445 where: short stacking energy: -156.805 Base-Backbone interact. energy: -0.012 local terms energy: -145.781129 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -40.612 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -540.152039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.152039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.791676 (E_RNA) where: Base-Base interactions energy: -400.510 where: short stacking energy: -145.425 Base-Backbone interact. energy: -0.179 local terms energy: -140.102499 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -43.443 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -517.854496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.854496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.289087 (E_RNA) where: Base-Base interactions energy: -383.362 where: short stacking energy: -144.178 Base-Backbone interact. energy: -0.357 local terms energy: -135.569470 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -41.093 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -506.810948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.810948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.459746 (E_RNA) where: Base-Base interactions energy: -377.151 where: short stacking energy: -141.828 Base-Backbone interact. energy: -0.195 local terms energy: -131.113908 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -44.317 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -484.255225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.255225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.693266 (E_RNA) where: Base-Base interactions energy: -361.212 where: short stacking energy: -131.303 Base-Backbone interact. energy: -0.260 local terms energy: -124.220730 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -34.866 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: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -410.785304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.785304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.047110 (E_RNA) where: Base-Base interactions energy: -310.198 where: short stacking energy: -131.582 Base-Backbone interact. energy: -1.412 local terms energy: -125.437326 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -33.911 Dist. restrs. and SS energy: 26.262 (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: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -429.686324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.686324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.373275 (E_RNA) where: Base-Base interactions energy: -329.800 where: short stacking energy: -127.881 Base-Backbone interact. energy: -0.475 local terms energy: -108.098281 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -33.350 Dist. restrs. and SS energy: 8.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -583.410055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.410055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.448959 (E_RNA) where: Base-Base interactions energy: -431.898 where: short stacking energy: -165.673 Base-Backbone interact. energy: -0.671 local terms energy: -150.880172 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -47.137 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: 41 Temperature: 0.950000 Total energy: -600.158068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.158068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.296815 (E_RNA) where: Base-Base interactions energy: -439.446 where: short stacking energy: -172.913 Base-Backbone interact. energy: -0.295 local terms energy: -160.555453 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -576.946881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.946881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.120874 (E_RNA) where: Base-Base interactions energy: -422.912 where: short stacking energy: -153.709 Base-Backbone interact. energy: -0.348 local terms energy: -153.860287 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -550.057559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.057559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.223456 (E_RNA) where: Base-Base interactions energy: -409.828 where: short stacking energy: -150.615 Base-Backbone interact. energy: -0.515 local terms energy: -139.880127 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -555.015782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.015782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.384187 (E_RNA) where: Base-Base interactions energy: -407.187 where: short stacking energy: -146.967 Base-Backbone interact. energy: -0.003 local terms energy: -148.193752 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -42.560 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: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -515.251400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.251400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.424706 (E_RNA) where: Base-Base interactions energy: -379.629 where: short stacking energy: -148.156 Base-Backbone interact. energy: -0.171 local terms energy: -136.624407 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -531.595154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.595154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.426632 (E_RNA) where: Base-Base interactions energy: -394.890 where: short stacking energy: -147.996 Base-Backbone interact. energy: -0.758 local terms energy: -136.778571 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -41.599 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -481.193516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.193516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.444848 (E_RNA) where: Base-Base interactions energy: -354.248 where: short stacking energy: -127.257 Base-Backbone interact. energy: -0.084 local terms energy: -129.113752 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -29.370 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -419.725696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.725696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.186945 (E_RNA) where: Base-Base interactions energy: -316.943 where: short stacking energy: -126.034 Base-Backbone interact. energy: -0.665 local terms energy: -127.835087 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: 25.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -403.219811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.219811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.479950 (E_RNA) where: Base-Base interactions energy: -292.806 where: short stacking energy: -109.403 Base-Backbone interact. energy: -1.834 local terms energy: -117.840775 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -33.417 Dist. restrs. and SS energy: 9.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -606.846804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.846804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.130356 (E_RNA) where: Base-Base interactions energy: -439.507 where: short stacking energy: -171.263 Base-Backbone interact. energy: -0.001 local terms energy: -167.622663 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -50.840 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: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -572.555450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.555450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.851309 (E_RNA) where: Base-Base interactions energy: -416.951 where: short stacking energy: -158.506 Base-Backbone interact. energy: -0.343 local terms energy: -155.556571 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -44.508 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: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -552.577939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.577939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.414615 (E_RNA) where: Base-Base interactions energy: -402.132 where: short stacking energy: -155.398 Base-Backbone interact. energy: -0.099 local terms energy: -151.184117 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -41.968 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -575.054359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.054359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.282709 (E_RNA) where: Base-Base interactions energy: -424.598 where: short stacking energy: -157.166 Base-Backbone interact. energy: -0.971 local terms energy: -149.713624 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -549.200006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.200006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.507151 (E_RNA) where: Base-Base interactions energy: -410.675 where: short stacking energy: -154.316 Base-Backbone interact. energy: -0.205 local terms energy: -138.627622 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -43.706 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: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -507.170378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.170378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.382897 (E_RNA) where: Base-Base interactions energy: -379.830 where: short stacking energy: -147.018 Base-Backbone interact. energy: 2.293 local terms energy: -131.845714 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -516.318702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.318702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.150652 (E_RNA) where: Base-Base interactions energy: -385.697 where: short stacking energy: -147.777 Base-Backbone interact. energy: 3.472 local terms energy: -134.925786 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -479.777374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.777374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.548410 (E_RNA) where: Base-Base interactions energy: -353.092 where: short stacking energy: -131.899 Base-Backbone interact. energy: -0.350 local terms energy: -130.106079 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -36.281 Dist. restrs. and SS energy: 3.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -417.354575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.354575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.088035 (E_RNA) where: Base-Base interactions energy: -310.218 where: short stacking energy: -111.499 Base-Backbone interact. energy: -0.445 local terms energy: -131.425486 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -34.982 Dist. restrs. and SS energy: 24.733 (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: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -412.745110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.745110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.098294 (E_RNA) where: Base-Base interactions energy: -311.598 where: short stacking energy: -114.709 Base-Backbone interact. energy: -1.679 local terms energy: -108.821246 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -31.066 Dist. restrs. and SS energy: 9.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -610.963702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.963702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.229535 (E_RNA) where: Base-Base interactions energy: -440.369 where: short stacking energy: -170.599 Base-Backbone interact. energy: -0.000 local terms energy: -170.860472 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -52.018 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -583.133117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.133117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.290297 (E_RNA) where: Base-Base interactions energy: -421.340 where: short stacking energy: -156.778 Base-Backbone interact. energy: -0.377 local terms energy: -161.573273 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -44.024 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -550.956816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.956816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.203684 (E_RNA) where: Base-Base interactions energy: -399.961 where: short stacking energy: -151.049 Base-Backbone interact. energy: -0.473 local terms energy: -150.769998 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -574.775109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.775109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.268510 (E_RNA) where: Base-Base interactions energy: -412.556 where: short stacking energy: -154.647 Base-Backbone interact. energy: -0.161 local terms energy: -162.551143 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -47.220 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: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -551.472428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.472428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.962480 (E_RNA) where: Base-Base interactions energy: -410.533 where: short stacking energy: -158.874 Base-Backbone interact. energy: -0.194 local terms energy: -141.234916 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -44.140 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: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -513.126936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.126936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.248758 (E_RNA) where: Base-Base interactions energy: -378.028 where: short stacking energy: -141.315 Base-Backbone interact. energy: 1.521 local terms energy: -139.742418 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -35.388 Dist. restrs. and SS energy: 3.122 (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: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -510.024591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.024591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.474183 (E_RNA) where: Base-Base interactions energy: -374.297 where: short stacking energy: -134.924 Base-Backbone interact. energy: -0.025 local terms energy: -136.152053 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -41.256 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: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -492.153340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.153340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.007281 (E_RNA) where: Base-Base interactions energy: -366.774 where: short stacking energy: -128.679 Base-Backbone interact. energy: -0.270 local terms energy: -125.962519 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -33.288 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: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -425.257661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.257661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.794808 (E_RNA) where: Base-Base interactions energy: -332.819 where: short stacking energy: -120.753 Base-Backbone interact. energy: -1.385 local terms energy: -116.590503 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -33.901 Dist. restrs. and SS energy: 25.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -426.400397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.400397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.909300 (E_RNA) where: Base-Base interactions energy: -332.034 where: short stacking energy: -126.902 Base-Backbone interact. energy: -2.020 local terms energy: -104.855490 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -33.017 Dist. restrs. and SS energy: 12.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -615.789413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.789413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.854388 (E_RNA) where: Base-Base interactions energy: -453.242 where: short stacking energy: -176.908 Base-Backbone interact. energy: -0.001 local terms energy: -162.611218 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -586.360436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.360436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.566927 (E_RNA) where: Base-Base interactions energy: -435.303 where: short stacking energy: -166.629 Base-Backbone interact. energy: -0.349 local terms energy: -150.914864 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -580.930864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.930864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.326358 (E_RNA) where: Base-Base interactions energy: -425.728 where: short stacking energy: -162.946 Base-Backbone interact. energy: -0.553 local terms energy: -156.138716 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -536.946724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.946724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.507645 (E_RNA) where: Base-Base interactions energy: -404.648 where: short stacking energy: -150.135 Base-Backbone interact. energy: 0.500 local terms energy: -133.359472 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -550.206539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.206539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.319269 (E_RNA) where: Base-Base interactions energy: -402.092 where: short stacking energy: -151.440 Base-Backbone interact. energy: -0.766 local terms energy: -147.461585 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -43.963 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: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -515.682966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.682966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.998778 (E_RNA) where: Base-Base interactions energy: -379.379 where: short stacking energy: -145.609 Base-Backbone interact. energy: -0.449 local terms energy: -137.840158 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -34.299 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -520.866780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.866780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.455278 (E_RNA) where: Base-Base interactions energy: -386.390 where: short stacking energy: -136.903 Base-Backbone interact. energy: -1.238 local terms energy: -133.827877 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -502.313761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.313761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.691779 (E_RNA) where: Base-Base interactions energy: -358.876 where: short stacking energy: -126.484 Base-Backbone interact. energy: -1.008 local terms energy: -145.807818 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -468.392156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.392156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.127633 (E_RNA) where: Base-Base interactions energy: -342.351 where: short stacking energy: -128.570 Base-Backbone interact. energy: 0.823 local terms energy: -129.599653 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -35.481 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -418.746740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.746740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.233337 (E_RNA) where: Base-Base interactions energy: -323.891 where: short stacking energy: -123.153 Base-Backbone interact. energy: -0.761 local terms energy: -115.581342 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -33.089 Dist. restrs. and SS energy: 21.487 (S_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: 45 Temperature: 0.900000 Total energy: -600.616401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.616401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.951568 (E_RNA) where: Base-Base interactions energy: -432.483 where: short stacking energy: -165.413 Base-Backbone interact. energy: -0.247 local terms energy: -168.221827 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -34.550 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -49.978 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: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -578.465692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.465692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.525033 (E_RNA) where: Base-Base interactions energy: -425.030 where: short stacking energy: -162.515 Base-Backbone interact. energy: -0.450 local terms energy: -153.708777 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -583.348941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.348941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.756896 (E_RNA) where: Base-Base interactions energy: -423.584 where: short stacking energy: -159.601 Base-Backbone interact. energy: -0.360 local terms energy: -159.813643 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -47.667 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: 45 Temperature: 1.050000 Total energy: -569.577972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.577972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.853648 (E_RNA) where: Base-Base interactions energy: -416.641 where: short stacking energy: -160.871 Base-Backbone interact. energy: -0.169 local terms energy: -153.043725 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -43.208 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: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -534.745976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.745976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.770839 (E_RNA) where: Base-Base interactions energy: -388.438 where: short stacking energy: -144.179 Base-Backbone interact. energy: -0.032 local terms energy: -148.300526 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -519.666550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.666550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.711840 (E_RNA) where: Base-Base interactions energy: -388.260 where: short stacking energy: -137.473 Base-Backbone interact. energy: 8.654 local terms energy: -141.105962 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -512.145321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.145321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.577428 (E_RNA) where: Base-Base interactions energy: -380.274 where: short stacking energy: -134.821 Base-Backbone interact. energy: 0.653 local terms energy: -132.956337 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -476.768922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.768922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.896077 (E_RNA) where: Base-Base interactions energy: -358.418 where: short stacking energy: -126.688 Base-Backbone interact. energy: 0.358 local terms energy: -121.836605 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -34.417 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -471.342587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.342587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.455643 (E_RNA) where: Base-Base interactions energy: -346.293 where: short stacking energy: -129.798 Base-Backbone interact. energy: 0.040 local terms energy: -131.203198 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 6.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -431.607507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.607507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.030548 (E_RNA) where: Base-Base interactions energy: -331.935 where: short stacking energy: -120.211 Base-Backbone interact. energy: -0.370 local terms energy: -117.725940 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 18.423 (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: 46 Temperature: 0.900000 Total energy: -600.245576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.245576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.589363 (E_RNA) where: Base-Base interactions energy: -439.948 where: short stacking energy: -167.586 Base-Backbone interact. energy: -0.000 local terms energy: -160.641076 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -568.418761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.418761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.688936 (E_RNA) where: Base-Base interactions energy: -410.045 where: short stacking energy: -154.728 Base-Backbone interact. energy: -0.284 local terms energy: -158.544253 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -570.736517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.736517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.868049 (E_RNA) where: Base-Base interactions energy: -418.606 where: short stacking energy: -160.224 Base-Backbone interact. energy: -0.238 local terms energy: -152.024082 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -47.185 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: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -564.786908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.786908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.009017 (E_RNA) where: Base-Base interactions energy: -421.122 where: short stacking energy: -160.118 Base-Backbone interact. energy: -0.150 local terms energy: -143.737317 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -44.100 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -533.098135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.098135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.323694 (E_RNA) where: Base-Base interactions energy: -386.537 where: short stacking energy: -143.385 Base-Backbone interact. energy: 1.006 local terms energy: -149.792832 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -41.816 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -545.558302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.558302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.956117 (E_RNA) where: Base-Base interactions energy: -396.138 where: short stacking energy: -147.124 Base-Backbone interact. energy: -0.767 local terms energy: -149.051489 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -41.820 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: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -519.552063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.552063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.896231 (E_RNA) where: Base-Base interactions energy: -381.966 where: short stacking energy: -136.954 Base-Backbone interact. energy: -1.021 local terms energy: -136.909677 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -35.798 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -479.320345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.320345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.001695 (E_RNA) where: Base-Base interactions energy: -361.545 where: short stacking energy: -125.719 Base-Backbone interact. energy: 1.978 local terms energy: -121.434473 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -34.174 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -454.621059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.621059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.739096 (E_RNA) where: Base-Base interactions energy: -331.686 where: short stacking energy: -123.529 Base-Backbone interact. energy: 0.569 local terms energy: -130.622419 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -34.763 Dist. restrs. and SS energy: 7.118 (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: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -442.441441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.441441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.922267 (E_RNA) where: Base-Base interactions energy: -338.259 where: short stacking energy: -119.368 Base-Backbone interact. energy: 2.430 local terms energy: -129.093131 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 22.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -609.801256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.801256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.858914 (E_RNA) where: Base-Base interactions energy: -444.160 where: short stacking energy: -169.154 Base-Backbone interact. energy: -0.000 local terms energy: -166.370747 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -585.731217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.731217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.840132 (E_RNA) where: Base-Base interactions energy: -428.319 where: short stacking energy: -162.102 Base-Backbone interact. energy: -0.044 local terms energy: -157.596848 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -44.930 Dist. restrs. and SS energy: 0.109 (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: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -570.695292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.695292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.282907 (E_RNA) where: Base-Base interactions energy: -421.348 where: short stacking energy: -159.615 Base-Backbone interact. energy: -0.138 local terms energy: -153.680848 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -45.578 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.884 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -556.958530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.958530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.128484 (E_RNA) where: Base-Base interactions energy: -409.383 where: short stacking energy: -155.484 Base-Backbone interact. energy: -0.584 local terms energy: -147.161656 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -559.584297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.584297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.041801 (E_RNA) where: Base-Base interactions energy: -411.495 where: short stacking energy: -153.257 Base-Backbone interact. energy: 0.794 local terms energy: -149.341099 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -41.872 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -548.541214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.541214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.899115 (E_RNA) where: Base-Base interactions energy: -396.621 where: short stacking energy: -150.420 Base-Backbone interact. energy: 5.142 local terms energy: -157.420498 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -502.652952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.652952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.768243 (E_RNA) where: Base-Base interactions energy: -377.344 where: short stacking energy: -135.773 Base-Backbone interact. energy: 0.786 local terms energy: -127.639126 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -463.436399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.436399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.248281 (E_RNA) where: Base-Base interactions energy: -343.389 where: short stacking energy: -128.105 Base-Backbone interact. energy: 1.194 local terms energy: -125.053582 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -35.045 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -497.402597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.402597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.882563 (E_RNA) where: Base-Base interactions energy: -367.199 where: short stacking energy: -140.174 Base-Backbone interact. energy: 0.120 local terms energy: -131.803378 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -34.319 Dist. restrs. and SS energy: 1.480 (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: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -425.437038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.437038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.121115 (E_RNA) where: Base-Base interactions energy: -326.740 where: short stacking energy: -117.717 Base-Backbone interact. energy: -0.956 local terms energy: -119.424780 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 21.684 (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: 48 Temperature: 0.900000 Total energy: -597.407902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.407902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.860858 (E_RNA) where: Base-Base interactions energy: -441.419 where: short stacking energy: -165.280 Base-Backbone interact. energy: -0.001 local terms energy: -156.645266 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.453 (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: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -570.937794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.937794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.214082 (E_RNA) where: Base-Base interactions energy: -425.175 where: short stacking energy: -161.875 Base-Backbone interact. energy: -0.742 local terms energy: -145.297408 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -44.240 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: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -556.607242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.607242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.864606 (E_RNA) where: Base-Base interactions energy: -409.408 where: short stacking energy: -154.441 Base-Backbone interact. energy: -0.766 local terms energy: -146.690224 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -42.428 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: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -566.983810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.983810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.439439 (E_RNA) where: Base-Base interactions energy: -419.718 where: short stacking energy: -157.437 Base-Backbone interact. energy: -0.395 local terms energy: -151.462222 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -43.090 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.136 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -536.797852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.797852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.177952 (E_RNA) where: Base-Base interactions energy: -400.368 where: short stacking energy: -144.814 Base-Backbone interact. energy: 1.659 local terms energy: -138.469365 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -540.842992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.842992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.387349 (E_RNA) where: Base-Base interactions energy: -403.732 where: short stacking energy: -149.846 Base-Backbone interact. energy: 0.562 local terms energy: -138.216675 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -44.120 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -504.741694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.741694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.456898 (E_RNA) where: Base-Base interactions energy: -374.555 where: short stacking energy: -143.033 Base-Backbone interact. energy: 0.325 local terms energy: -131.227519 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -474.605374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.605374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.676441 (E_RNA) where: Base-Base interactions energy: -346.779 where: short stacking energy: -130.819 Base-Backbone interact. energy: -1.845 local terms energy: -133.052972 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 7.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -490.782451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.782451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.096838 (E_RNA) where: Base-Base interactions energy: -355.505 where: short stacking energy: -138.310 Base-Backbone interact. energy: 0.969 local terms energy: -138.561368 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -447.136041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.136041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.126082 (E_RNA) where: Base-Base interactions energy: -346.529 where: short stacking energy: -124.399 Base-Backbone interact. energy: -0.758 local terms energy: -120.838770 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -39.766 Dist. restrs. and SS energy: 20.990 (S_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: 49 Temperature: 0.900000 Total energy: -601.731943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.731943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.774204 (E_RNA) where: Base-Base interactions energy: -439.558 where: short stacking energy: -171.519 Base-Backbone interact. energy: -0.004 local terms energy: -162.212092 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -563.829183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.829183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.203017 (E_RNA) where: Base-Base interactions energy: -415.465 where: short stacking energy: -158.694 Base-Backbone interact. energy: 0.058 local terms energy: -148.796273 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -44.342 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -582.241000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.241000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.390472 (E_RNA) where: Base-Base interactions energy: -429.007 where: short stacking energy: -163.998 Base-Backbone interact. energy: -0.536 local terms energy: -152.848025 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -561.503719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.503719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.663410 (E_RNA) where: Base-Base interactions energy: -417.015 where: short stacking energy: -155.949 Base-Backbone interact. energy: -0.359 local terms energy: -145.536819 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -43.031 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -544.532224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.532224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.680638 (E_RNA) where: Base-Base interactions energy: -408.071 where: short stacking energy: -155.627 Base-Backbone interact. energy: 1.389 local terms energy: -137.998221 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -544.520880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.520880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.051715 (E_RNA) where: Base-Base interactions energy: -405.460 where: short stacking energy: -149.094 Base-Backbone interact. energy: -0.075 local terms energy: -139.516466 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -40.477 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: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -504.715281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.715281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.525044 (E_RNA) where: Base-Base interactions energy: -372.912 where: short stacking energy: -138.992 Base-Backbone interact. energy: 0.212 local terms energy: -134.825299 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -36.227 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -493.989493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.989493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.886828 (E_RNA) where: Base-Base interactions energy: -366.482 where: short stacking energy: -135.215 Base-Backbone interact. energy: -0.175 local terms energy: -128.229535 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -458.477495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.477495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.914503 (E_RNA) where: Base-Base interactions energy: -345.643 where: short stacking energy: -132.179 Base-Backbone interact. energy: -2.114 local terms energy: -121.157715 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -36.320 Dist. restrs. and SS energy: 10.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -469.631661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.631661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.647800 (E_RNA) where: Base-Base interactions energy: -366.120 where: short stacking energy: -143.342 Base-Backbone interact. energy: -1.237 local terms energy: -122.291428 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 20.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -605.270148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.270148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.419786 (E_RNA) where: Base-Base interactions energy: -451.400 where: short stacking energy: -173.372 Base-Backbone interact. energy: -0.003 local terms energy: -154.016621 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -49.655 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: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -562.648832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.648832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.760465 (E_RNA) where: Base-Base interactions energy: -417.287 where: short stacking energy: -156.418 Base-Backbone interact. energy: -0.987 local terms energy: -144.486288 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -41.195 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: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -580.061739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.061739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.487552 (E_RNA) where: Base-Base interactions energy: -419.235 where: short stacking energy: -153.062 Base-Backbone interact. energy: -0.287 local terms energy: -160.965790 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -45.161 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -570.115677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.115677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.331084 (E_RNA) where: Base-Base interactions energy: -419.338 where: short stacking energy: -154.874 Base-Backbone interact. energy: -0.133 local terms energy: -154.290789 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -45.069 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.431 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -541.198488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.198488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.523927 (E_RNA) where: Base-Base interactions energy: -411.237 where: short stacking energy: -151.452 Base-Backbone interact. energy: -1.274 local terms energy: -129.013751 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -539.852332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.852332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.249823 (E_RNA) where: Base-Base interactions energy: -408.926 where: short stacking energy: -150.976 Base-Backbone interact. energy: 0.608 local terms energy: -131.931297 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -39.734 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: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -513.087443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.087443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.547734 (E_RNA) where: Base-Base interactions energy: -384.131 where: short stacking energy: -143.733 Base-Backbone interact. energy: 0.168 local terms energy: -130.584383 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -38.441 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: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -493.905198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.905198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.585497 (E_RNA) where: Base-Base interactions energy: -363.598 where: short stacking energy: -138.489 Base-Backbone interact. energy: 0.001 local terms energy: -134.987935 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 4.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -469.099925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.099925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.121749 (E_RNA) where: Base-Base interactions energy: -364.659 where: short stacking energy: -133.217 Base-Backbone interact. energy: 0.094 local terms energy: -124.556169 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -40.457 Dist. restrs. and SS energy: 20.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -468.567448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.567448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.673021 (E_RNA) where: Base-Base interactions energy: -355.112 where: short stacking energy: -134.543 Base-Backbone interact. energy: -1.732 local terms energy: -120.829228 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 9.106 (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: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -597.803833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.803833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.905457 (E_RNA) where: Base-Base interactions energy: -441.665 where: short stacking energy: -170.408 Base-Backbone interact. energy: -0.041 local terms energy: -156.199518 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -585.466418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.466418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.573881 (E_RNA) where: Base-Base interactions energy: -428.888 where: short stacking energy: -163.188 Base-Backbone interact. energy: -0.501 local terms energy: -156.184269 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -46.196 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: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -553.808601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.808601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.514856 (E_RNA) where: Base-Base interactions energy: -405.521 where: short stacking energy: -145.074 Base-Backbone interact. energy: 1.138 local terms energy: -150.131529 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -41.667 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: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -549.579991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.579991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.909813 (E_RNA) where: Base-Base interactions energy: -407.027 where: short stacking energy: -149.639 Base-Backbone interact. energy: -1.526 local terms energy: -141.356978 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -40.427 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: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -563.413319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.413319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.104995 (E_RNA) where: Base-Base interactions energy: -409.599 where: short stacking energy: -153.261 Base-Backbone interact. energy: -0.200 local terms energy: -155.231392 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -45.817 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -534.016893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.016893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.349395 (E_RNA) where: Base-Base interactions energy: -402.569 where: short stacking energy: -149.254 Base-Backbone interact. energy: -0.022 local terms energy: -137.433548 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -43.063 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.675 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -524.974945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.974945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.996842 (E_RNA) where: Base-Base interactions energy: -388.308 where: short stacking energy: -145.437 Base-Backbone interact. energy: -0.099 local terms energy: -138.590343 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -39.236 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: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -479.801177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.801177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.056168 (E_RNA) where: Base-Base interactions energy: -362.411 where: short stacking energy: -131.717 Base-Backbone interact. energy: -0.451 local terms energy: -121.193677 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -470.217133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.217133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.220787 (E_RNA) where: Base-Base interactions energy: -365.896 where: short stacking energy: -137.328 Base-Backbone interact. energy: -0.028 local terms energy: -125.296599 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 21.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -459.939682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.939682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.044476 (E_RNA) where: Base-Base interactions energy: -343.045 where: short stacking energy: -126.153 Base-Backbone interact. energy: -0.908 local terms energy: -125.091722 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 9.105 (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: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -591.243549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.243549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.450879 (E_RNA) where: Base-Base interactions energy: -435.632 where: short stacking energy: -168.514 Base-Backbone interact. energy: -0.750 local terms energy: -155.069365 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -45.029 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -586.915134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.915134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.249843 (E_RNA) where: Base-Base interactions energy: -432.657 where: short stacking energy: -165.747 Base-Backbone interact. energy: -0.001 local terms energy: -154.591792 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -560.391021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.391021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.913578 (E_RNA) where: Base-Base interactions energy: -405.117 where: short stacking energy: -156.835 Base-Backbone interact. energy: 0.157 local terms energy: -155.954306 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -41.547 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -553.086054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.086054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.279657 (E_RNA) where: Base-Base interactions energy: -411.441 where: short stacking energy: -156.621 Base-Backbone interact. energy: 4.996 local terms energy: -146.834449 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -41.223 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: 52 Temperature: 1.100000 Total energy: -572.235876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.235876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.620838 (E_RNA) where: Base-Base interactions energy: -428.170 where: short stacking energy: -164.572 Base-Backbone interact. energy: -0.020 local terms energy: -146.222962 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.792 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -549.565046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.565046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.009078 (E_RNA) where: Base-Base interactions energy: -412.744 where: short stacking energy: -151.763 Base-Backbone interact. energy: 0.287 local terms energy: -137.551326 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -42.997 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: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -512.798076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.798076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.315123 (E_RNA) where: Base-Base interactions energy: -368.954 where: short stacking energy: -145.998 Base-Backbone interact. energy: -0.972 local terms energy: -147.389636 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 4.517 (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: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -501.429380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.429380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.142288 (E_RNA) where: Base-Base interactions energy: -371.379 where: short stacking energy: -135.878 Base-Backbone interact. energy: 0.120 local terms energy: -133.443034 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.560 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -444.762374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.762374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.286848 (E_RNA) where: Base-Base interactions energy: -322.028 where: short stacking energy: -127.641 Base-Backbone interact. energy: -0.433 local terms energy: -135.053970 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -35.010 Dist. restrs. and SS energy: 12.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -448.021903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.021903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.156027 (E_RNA) where: Base-Base interactions energy: -353.431 where: short stacking energy: -133.512 Base-Backbone interact. energy: -0.989 local terms energy: -112.735778 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -11.281 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 19.134 (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: 53 Temperature: 0.900000 Total energy: -586.914211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.914211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.225009 (E_RNA) where: Base-Base interactions energy: -431.922 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.403 local terms energy: -154.900316 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -46.226 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: 53 Temperature: 0.950000 Total energy: -594.023958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.023958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.374507 (E_RNA) where: Base-Base interactions energy: -429.288 where: short stacking energy: -166.341 Base-Backbone interact. energy: -0.125 local terms energy: -164.961425 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -50.877 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: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -558.428023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.428023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.111382 (E_RNA) where: Base-Base interactions energy: -412.646 where: short stacking energy: -151.443 Base-Backbone interact. energy: 1.631 local terms energy: -148.096460 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -41.102 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: 53 Temperature: 1.050000 Total energy: -570.994396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.994396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.380687 (E_RNA) where: Base-Base interactions energy: -415.940 where: short stacking energy: -161.211 Base-Backbone interact. energy: 1.519 local terms energy: -156.959558 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -50.026 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: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -539.399936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.399936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.542610 (E_RNA) where: Base-Base interactions energy: -407.281 where: short stacking energy: -155.273 Base-Backbone interact. energy: 4.795 local terms energy: -137.056603 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -41.419 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -553.448897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.448897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.084023 (E_RNA) where: Base-Base interactions energy: -399.245 where: short stacking energy: -146.950 Base-Backbone interact. energy: -0.410 local terms energy: -154.428492 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -45.821 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -518.948889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.948889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.784659 (E_RNA) where: Base-Base interactions energy: -396.361 where: short stacking energy: -144.285 Base-Backbone interact. energy: 0.599 local terms energy: -124.021958 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -459.205316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.205316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.761045 (E_RNA) where: Base-Base interactions energy: -345.379 where: short stacking energy: -134.852 Base-Backbone interact. energy: -0.298 local terms energy: -124.084043 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 10.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -496.753750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.753750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.741569 (E_RNA) where: Base-Base interactions energy: -373.847 where: short stacking energy: -139.664 Base-Backbone interact. energy: 0.997 local terms energy: -124.891529 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -470.469530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.469530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.076690 (E_RNA) where: Base-Base interactions energy: -376.261 where: short stacking energy: -150.821 Base-Backbone interact. energy: -0.420 local terms energy: -109.395409 where: bonds (distance) C4'-P energy: -13.455 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -42.440 Dist. restrs. and SS energy: 15.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -598.962947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.962947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.253655 (E_RNA) where: Base-Base interactions energy: -438.815 where: short stacking energy: -169.052 Base-Backbone interact. energy: -0.002 local terms energy: -160.481683 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -575.318105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.318105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.510118 (E_RNA) where: Base-Base interactions energy: -420.305 where: short stacking energy: -157.377 Base-Backbone interact. energy: -0.785 local terms energy: -154.420496 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -45.375 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -590.813058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.813058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.209180 (E_RNA) where: Base-Base interactions energy: -436.850 where: short stacking energy: -169.302 Base-Backbone interact. energy: -0.032 local terms energy: -154.326863 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -50.844 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: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -553.473335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.473335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.162675 (E_RNA) where: Base-Base interactions energy: -400.546 where: short stacking energy: -145.838 Base-Backbone interact. energy: -0.521 local terms energy: -153.096449 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -41.602 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -551.670478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.670478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.712652 (E_RNA) where: Base-Base interactions energy: -412.591 where: short stacking energy: -152.235 Base-Backbone interact. energy: -0.520 local terms energy: -138.602131 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -43.350 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -529.489983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.489983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.837153 (E_RNA) where: Base-Base interactions energy: -389.327 where: short stacking energy: -143.701 Base-Backbone interact. energy: 0.356 local terms energy: -140.866145 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -39.932 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -517.586735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.586735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.626175 (E_RNA) where: Base-Base interactions energy: -372.146 where: short stacking energy: -139.932 Base-Backbone interact. energy: 1.471 local terms energy: -148.951029 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -444.416882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.416882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.119477 (E_RNA) where: Base-Base interactions energy: -335.144 where: short stacking energy: -121.986 Base-Backbone interact. energy: 0.766 local terms energy: -113.740807 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -31.427 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -503.760311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.760311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.565211 (E_RNA) where: Base-Base interactions energy: -371.516 where: short stacking energy: -135.940 Base-Backbone interact. energy: 0.482 local terms energy: -133.530661 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -465.078564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.078564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.702197 (E_RNA) where: Base-Base interactions energy: -354.638 where: short stacking energy: -135.298 Base-Backbone interact. energy: -0.527 local terms energy: -125.537720 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: 15.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -609.561992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.561992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.819421 (E_RNA) where: Base-Base interactions energy: -450.485 where: short stacking energy: -175.403 Base-Backbone interact. energy: -0.001 local terms energy: -159.333536 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -49.277 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: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -601.496450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.496450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.575520 (E_RNA) where: Base-Base interactions energy: -437.651 where: short stacking energy: -170.780 Base-Backbone interact. energy: 1.508 local terms energy: -166.300116 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -52.433 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -578.081073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.081073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.246885 (E_RNA) where: Base-Base interactions energy: -428.157 where: short stacking energy: -162.533 Base-Backbone interact. energy: 0.379 local terms energy: -150.469163 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -46.299 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: 55 Temperature: 1.050000 Total energy: -542.742374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.742374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.792941 (E_RNA) where: Base-Base interactions energy: -395.654 where: short stacking energy: -147.777 Base-Backbone interact. energy: 0.661 local terms energy: -150.799356 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -40.294 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: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -554.207671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.207671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.520136 (E_RNA) where: Base-Base interactions energy: -409.044 where: short stacking energy: -150.146 Base-Backbone interact. energy: -0.058 local terms energy: -145.418452 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -40.274 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: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -531.617553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.617553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.225907 (E_RNA) where: Base-Base interactions energy: -401.268 where: short stacking energy: -147.216 Base-Backbone interact. energy: -0.559 local terms energy: -130.399077 where: bonds (distance) C4'-P energy: -12.391 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -38.871 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: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -517.224410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.224410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.617708 (E_RNA) where: Base-Base interactions energy: -386.065 where: short stacking energy: -142.451 Base-Backbone interact. energy: 1.313 local terms energy: -133.866090 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -41.729 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: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -495.986418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.986418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.080370 (E_RNA) where: Base-Base interactions energy: -370.556 where: short stacking energy: -134.322 Base-Backbone interact. energy: 1.453 local terms energy: -127.977592 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -452.697653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.697653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.460707 (E_RNA) where: Base-Base interactions energy: -352.439 where: short stacking energy: -129.807 Base-Backbone interact. energy: 3.997 local terms energy: -109.018395 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -32.954 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -459.232250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.232250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.738812 (E_RNA) where: Base-Base interactions energy: -356.313 where: short stacking energy: -134.952 Base-Backbone interact. energy: 0.052 local terms energy: -119.478407 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -42.370 Dist. restrs. and SS energy: 16.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -606.737281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.737281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.938633 (E_RNA) where: Base-Base interactions energy: -443.732 where: short stacking energy: -167.717 Base-Backbone interact. energy: -0.002 local terms energy: -163.204883 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -52.950 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: 56 Temperature: 0.950000 Total energy: -607.389894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.389894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.471911 (E_RNA) where: Base-Base interactions energy: -444.160 where: short stacking energy: -173.563 Base-Backbone interact. energy: -0.127 local terms energy: -163.948651 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -52.248 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -576.665534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.665534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.844015 (E_RNA) where: Base-Base interactions energy: -425.279 where: short stacking energy: -159.055 Base-Backbone interact. energy: -1.024 local terms energy: -150.541437 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -43.350 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: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -541.967607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.967607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.265655 (E_RNA) where: Base-Base interactions energy: -397.406 where: short stacking energy: -141.411 Base-Backbone interact. energy: -0.481 local terms energy: -144.378511 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -42.725 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: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -553.918241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.918241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.198410 (E_RNA) where: Base-Base interactions energy: -405.660 where: short stacking energy: -153.692 Base-Backbone interact. energy: -0.873 local terms energy: -147.665510 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -40.115 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: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -525.342453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.342453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.904225 (E_RNA) where: Base-Base interactions energy: -394.214 where: short stacking energy: -149.466 Base-Backbone interact. energy: -1.717 local terms energy: -129.973180 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -40.380 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: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -533.312678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.312678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.906719 (E_RNA) where: Base-Base interactions energy: -394.716 where: short stacking energy: -142.812 Base-Backbone interact. energy: 7.682 local terms energy: -146.873040 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -489.763562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.763562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.185824 (E_RNA) where: Base-Base interactions energy: -358.652 where: short stacking energy: -132.174 Base-Backbone interact. energy: 1.358 local terms energy: -133.891061 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -37.138 Dist. restrs. and SS energy: 1.422 (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: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -463.429253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.429253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.046388 (E_RNA) where: Base-Base interactions energy: -336.591 where: short stacking energy: -132.317 Base-Backbone interact. energy: 1.089 local terms energy: -133.544862 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -33.764 Dist. restrs. and SS energy: 5.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -477.348040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.348040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.445203 (E_RNA) where: Base-Base interactions energy: -368.763 where: short stacking energy: -135.757 Base-Backbone interact. energy: -0.076 local terms energy: -130.606268 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: 22.097 (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: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -618.065039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.065039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.099019 (E_RNA) where: Base-Base interactions energy: -446.294 where: short stacking energy: -169.873 Base-Backbone interact. energy: -0.008 local terms energy: -171.797356 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -593.245505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.245505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.580736 (E_RNA) where: Base-Base interactions energy: -440.250 where: short stacking energy: -171.322 Base-Backbone interact. energy: -0.005 local terms energy: -153.325949 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -575.063744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.063744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.163112 (E_RNA) where: Base-Base interactions energy: -417.181 where: short stacking energy: -159.928 Base-Backbone interact. energy: -0.707 local terms energy: -157.274814 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -45.770 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: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -550.360972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.360972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.646567 (E_RNA) where: Base-Base interactions energy: -402.368 where: short stacking energy: -149.936 Base-Backbone interact. energy: 2.087 local terms energy: -150.364898 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -40.548 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: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -535.641541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.641541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.517388 (E_RNA) where: Base-Base interactions energy: -387.691 where: short stacking energy: -145.633 Base-Backbone interact. energy: -0.265 local terms energy: -149.853208 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -39.499 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -525.785846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.785846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.332082 (E_RNA) where: Base-Base interactions energy: -396.415 where: short stacking energy: -143.732 Base-Backbone interact. energy: -0.414 local terms energy: -129.502550 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -38.963 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: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -523.792725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.792725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.663004 (E_RNA) where: Base-Base interactions energy: -391.401 where: short stacking energy: -144.585 Base-Backbone interact. energy: 4.735 local terms energy: -137.996673 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -40.596 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -500.283724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.283724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.953711 (E_RNA) where: Base-Base interactions energy: -362.670 where: short stacking energy: -134.988 Base-Backbone interact. energy: 0.039 local terms energy: -141.322561 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -37.307 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: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -452.269155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.269155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.778421 (E_RNA) where: Base-Base interactions energy: -338.721 where: short stacking energy: -126.843 Base-Backbone interact. energy: -0.636 local terms energy: -125.421152 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 12.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -467.623877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.623877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.434011 (E_RNA) where: Base-Base interactions energy: -348.575 where: short stacking energy: -136.533 Base-Backbone interact. energy: -0.159 local terms energy: -140.700532 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -43.512 Dist. restrs. and SS energy: 21.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -601.960613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.960613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.141014 (E_RNA) where: Base-Base interactions energy: -440.362 where: short stacking energy: -167.387 Base-Backbone interact. energy: -0.001 local terms energy: -161.778867 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -597.992690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.992690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.500426 (E_RNA) where: Base-Base interactions energy: -440.117 where: short stacking energy: -170.215 Base-Backbone interact. energy: -0.004 local terms energy: -158.379795 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -579.534025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.534025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.706185 (E_RNA) where: Base-Base interactions energy: -422.691 where: short stacking energy: -157.198 Base-Backbone interact. energy: -1.329 local terms energy: -155.685614 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -44.156 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -547.420067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.420067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.578698 (E_RNA) where: Base-Base interactions energy: -393.664 where: short stacking energy: -144.671 Base-Backbone interact. energy: -0.246 local terms energy: -153.668673 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -527.522901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.522901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.937699 (E_RNA) where: Base-Base interactions energy: -382.093 where: short stacking energy: -139.672 Base-Backbone interact. energy: -1.234 local terms energy: -147.610742 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -39.731 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: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -528.895218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.895218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.656495 (E_RNA) where: Base-Base interactions energy: -387.439 where: short stacking energy: -146.122 Base-Backbone interact. energy: -0.687 local terms energy: -141.530140 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -42.786 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -515.018635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.018635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.003438 (E_RNA) where: Base-Base interactions energy: -378.134 where: short stacking energy: -136.989 Base-Backbone interact. energy: 1.037 local terms energy: -139.906636 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -515.264508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.264508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.568218 (E_RNA) where: Base-Base interactions energy: -396.130 where: short stacking energy: -147.041 Base-Backbone interact. energy: 1.656 local terms energy: -121.093804 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -37.771 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: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -477.715606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.715606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.485669 (E_RNA) where: Base-Base interactions energy: -363.701 where: short stacking energy: -140.692 Base-Backbone interact. energy: -0.001 local terms energy: -130.784460 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -45.172 Dist. restrs. and SS energy: 16.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -439.904226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.904226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.124962 (E_RNA) where: Base-Base interactions energy: -338.955 where: short stacking energy: -124.085 Base-Backbone interact. energy: 1.352 local terms energy: -105.671734 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -606.767086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.767086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.095034 (E_RNA) where: Base-Base interactions energy: -435.294 where: short stacking energy: -170.419 Base-Backbone interact. energy: -0.042 local terms energy: -171.759340 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -52.025 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -588.388447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.388447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.883939 (E_RNA) where: Base-Base interactions energy: -425.741 where: short stacking energy: -164.046 Base-Backbone interact. energy: -0.294 local terms energy: -162.849349 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -46.453 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: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -597.648996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.648996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.972013 (E_RNA) where: Base-Base interactions energy: -441.539 where: short stacking energy: -170.870 Base-Backbone interact. energy: -0.043 local terms energy: -159.415895 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.026 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -528.868276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.868276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.402381 (E_RNA) where: Base-Base interactions energy: -388.341 where: short stacking energy: -151.357 Base-Backbone interact. energy: -2.559 local terms energy: -140.501567 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -542.797296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.797296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.217652 (E_RNA) where: Base-Base interactions energy: -403.160 where: short stacking energy: -151.498 Base-Backbone interact. energy: -0.477 local terms energy: -139.579989 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -42.686 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: 59 Temperature: 1.150000 Total energy: -547.234726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.234726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.585448 (E_RNA) where: Base-Base interactions energy: -402.423 where: short stacking energy: -154.571 Base-Backbone interact. energy: 0.101 local terms energy: -145.263675 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -43.349 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -514.575477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.575477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.499377 (E_RNA) where: Base-Base interactions energy: -389.309 where: short stacking energy: -150.140 Base-Backbone interact. energy: 3.073 local terms energy: -131.263645 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -498.185747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.185747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.804199 (E_RNA) where: Base-Base interactions energy: -379.825 where: short stacking energy: -145.393 Base-Backbone interact. energy: -0.003 local terms energy: -135.976911 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: 17.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -499.635986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.635986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.916699 (E_RNA) where: Base-Base interactions energy: -374.389 where: short stacking energy: -140.086 Base-Backbone interact. energy: 6.444 local terms energy: -132.972201 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 1.281 (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: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -443.599139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.599139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.089324 (E_RNA) where: Base-Base interactions energy: -337.917 where: short stacking energy: -130.055 Base-Backbone interact. energy: -0.560 local terms energy: -116.912311 where: bonds (distance) C4'-P energy: -9.456 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: 10.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -605.795390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.795390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.888153 (E_RNA) where: Base-Base interactions energy: -453.886 where: short stacking energy: -175.701 Base-Backbone interact. energy: -0.001 local terms energy: -152.001008 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -589.649653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.649653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.158323 (E_RNA) where: Base-Base interactions energy: -429.898 where: short stacking energy: -161.669 Base-Backbone interact. energy: -0.292 local terms energy: -159.968365 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -592.508863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.508863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.580678 (E_RNA) where: Base-Base interactions energy: -436.947 where: short stacking energy: -175.072 Base-Backbone interact. energy: -0.013 local terms energy: -155.620638 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -48.932 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: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -534.002646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.002646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.174131 (E_RNA) where: Base-Base interactions energy: -391.554 where: short stacking energy: -149.021 Base-Backbone interact. energy: -0.949 local terms energy: -142.671856 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -39.938 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: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -541.814490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.814490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.356950 (E_RNA) where: Base-Base interactions energy: -406.584 where: short stacking energy: -156.018 Base-Backbone interact. energy: 3.410 local terms energy: -139.182523 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -39.848 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -557.343605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.343605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.222099 (E_RNA) where: Base-Base interactions energy: -406.346 where: short stacking energy: -159.565 Base-Backbone interact. energy: -0.766 local terms energy: -151.109768 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -42.373 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -507.501238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.501238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.927126 (E_RNA) where: Base-Base interactions energy: -379.627 where: short stacking energy: -136.552 Base-Backbone interact. energy: 2.821 local terms energy: -131.120978 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -38.598 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -502.838747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.838747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.344985 (E_RNA) where: Base-Base interactions energy: -382.235 where: short stacking energy: -149.410 Base-Backbone interact. energy: -0.002 local terms energy: -138.455361 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -43.864 Dist. restrs. and SS energy: 17.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -453.588223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.588223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.500529 (E_RNA) where: Base-Base interactions energy: -346.881 where: short stacking energy: -128.168 Base-Backbone interact. energy: 0.114 local terms energy: -117.924381 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 10.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -500.326774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.326774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.836538 (E_RNA) where: Base-Base interactions energy: -376.487 where: short stacking energy: -140.933 Base-Backbone interact. energy: 1.049 local terms energy: -126.399152 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -13.848 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 1.510 (S_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: 61 Temperature: 0.900000 Total energy: -607.556286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.556286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.683857 (E_RNA) where: Base-Base interactions energy: -443.640 where: short stacking energy: -168.998 Base-Backbone interact. energy: -0.001 local terms energy: -164.042923 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -597.981417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.981417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.197662 (E_RNA) where: Base-Base interactions energy: -434.506 where: short stacking energy: -171.724 Base-Backbone interact. energy: -0.002 local terms energy: -165.058596 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -578.590871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.590871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.717870 (E_RNA) where: Base-Base interactions energy: -430.363 where: short stacking energy: -162.577 Base-Backbone interact. energy: -0.591 local terms energy: -147.763367 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -44.361 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -542.864953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.864953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.358662 (E_RNA) where: Base-Base interactions energy: -399.860 where: short stacking energy: -147.446 Base-Backbone interact. energy: -0.583 local terms energy: -142.916154 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -515.119813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.119813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.883697 (E_RNA) where: Base-Base interactions energy: -383.263 where: short stacking energy: -144.352 Base-Backbone interact. energy: 3.079 local terms energy: -135.699503 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -552.370569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.370569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.682281 (E_RNA) where: Base-Base interactions energy: -414.333 where: short stacking energy: -157.216 Base-Backbone interact. energy: -0.496 local terms energy: -137.853063 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -41.851 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -500.356606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.356606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.927309 (E_RNA) where: Base-Base interactions energy: -367.941 where: short stacking energy: -139.558 Base-Backbone interact. energy: -0.049 local terms energy: -134.049963 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -476.088795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.088795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.561361 (E_RNA) where: Base-Base interactions energy: -355.308 where: short stacking energy: -132.718 Base-Backbone interact. energy: -0.790 local terms energy: -125.558115 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 4.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -477.768373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.768373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.795308 (E_RNA) where: Base-Base interactions energy: -371.221 where: short stacking energy: -146.862 Base-Backbone interact. energy: -0.009 local terms energy: -124.674675 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -13.602 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -42.842 Dist. restrs. and SS energy: 18.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -508.950066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.950066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.975855 (E_RNA) where: Base-Base interactions energy: -377.697 where: short stacking energy: -133.523 Base-Backbone interact. energy: 0.431 local terms energy: -134.709894 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -40.891 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -615.066757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.066757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.150135 (E_RNA) where: Base-Base interactions energy: -446.378 where: short stacking energy: -172.497 Base-Backbone interact. energy: -0.001 local terms energy: -169.671140 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -53.338 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -607.470113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.470113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.648167 (E_RNA) where: Base-Base interactions energy: -444.391 where: short stacking energy: -172.321 Base-Backbone interact. energy: -0.000 local terms energy: -163.256823 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -580.293099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.293099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.000097 (E_RNA) where: Base-Base interactions energy: -420.376 where: short stacking energy: -152.841 Base-Backbone interact. energy: -0.661 local terms energy: -159.962581 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -563.095766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.095766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.901454 (E_RNA) where: Base-Base interactions energy: -407.674 where: short stacking energy: -155.450 Base-Backbone interact. energy: 0.269 local terms energy: -156.496176 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -41.925 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: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -560.699463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.699463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.173950 (E_RNA) where: Base-Base interactions energy: -408.149 where: short stacking energy: -153.902 Base-Backbone interact. energy: 0.049 local terms energy: -153.073408 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -44.501 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: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -507.806800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.806800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.384905 (E_RNA) where: Base-Base interactions energy: -376.186 where: short stacking energy: -138.043 Base-Backbone interact. energy: 0.278 local terms energy: -132.476839 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -34.654 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -516.034020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.034020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.436318 (E_RNA) where: Base-Base interactions energy: -370.275 where: short stacking energy: -135.120 Base-Backbone interact. energy: 1.082 local terms energy: -148.242562 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -41.705 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: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -474.837818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.837818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.827522 (E_RNA) where: Base-Base interactions energy: -343.325 where: short stacking energy: -134.212 Base-Backbone interact. energy: 0.379 local terms energy: -136.881155 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -41.733 Dist. restrs. and SS energy: 4.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -498.299502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.299502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.464319 (E_RNA) where: Base-Base interactions energy: -369.465 where: short stacking energy: -145.243 Base-Backbone interact. energy: -1.117 local terms energy: -129.882334 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -40.792 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: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -460.188149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.188149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.602224 (E_RNA) where: Base-Base interactions energy: -356.077 where: short stacking energy: -141.978 Base-Backbone interact. energy: -0.020 local terms energy: -125.505941 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -43.243 Dist. restrs. and SS energy: 21.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -619.886311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.886311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.931181 (E_RNA) where: Base-Base interactions energy: -454.550 where: short stacking energy: -178.314 Base-Backbone interact. energy: -0.001 local terms energy: -165.380434 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -49.855 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: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -601.428080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.428080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.506112 (E_RNA) where: Base-Base interactions energy: -436.850 where: short stacking energy: -166.517 Base-Backbone interact. energy: -0.001 local terms energy: -164.655321 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -582.252174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.252174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.384089 (E_RNA) where: Base-Base interactions energy: -422.467 where: short stacking energy: -158.196 Base-Backbone interact. energy: -1.255 local terms energy: -158.662451 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -45.379 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -563.339279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.339279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.808814 (E_RNA) where: Base-Base interactions energy: -412.394 where: short stacking energy: -159.770 Base-Backbone interact. energy: -0.330 local terms energy: -151.084959 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -533.450853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.450853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.617501 (E_RNA) where: Base-Base interactions energy: -392.511 where: short stacking energy: -145.052 Base-Backbone interact. energy: 0.415 local terms energy: -142.520633 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -38.274 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: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -520.834979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.834979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.435201 (E_RNA) where: Base-Base interactions energy: -399.822 where: short stacking energy: -149.326 Base-Backbone interact. energy: -0.089 local terms energy: -121.524749 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -495.945056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.945056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.268260 (E_RNA) where: Base-Base interactions energy: -369.742 where: short stacking energy: -145.627 Base-Backbone interact. energy: -0.136 local terms energy: -128.390092 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -36.672 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -469.865793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.865793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.612090 (E_RNA) where: Base-Base interactions energy: -356.107 where: short stacking energy: -127.397 Base-Backbone interact. energy: -0.359 local terms energy: -118.145845 where: bonds (distance) C4'-P energy: -10.394 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: 4.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -478.873448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.873448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.400976 (E_RNA) where: Base-Base interactions energy: -355.840 where: short stacking energy: -139.038 Base-Backbone interact. energy: -1.222 local terms energy: -123.338973 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -37.257 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -463.778585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.778585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.629760 (E_RNA) where: Base-Base interactions energy: -360.164 where: short stacking energy: -142.703 Base-Backbone interact. energy: -0.009 local terms energy: -120.457065 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: 16.851 (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: 64 Temperature: 0.900000 Total energy: -610.363537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.363537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.500016 (E_RNA) where: Base-Base interactions energy: -442.711 where: short stacking energy: -174.495 Base-Backbone interact. energy: -0.002 local terms energy: -167.786883 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -36.725 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -50.572 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: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -597.704618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.704618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.237056 (E_RNA) where: Base-Base interactions energy: -437.054 where: short stacking energy: -170.079 Base-Backbone interact. energy: -0.004 local terms energy: -161.178743 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -47.666 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: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -578.903418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.903418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.028991 (E_RNA) where: Base-Base interactions energy: -426.119 where: short stacking energy: -161.210 Base-Backbone interact. energy: -0.241 local terms energy: -152.669610 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -44.775 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -560.203371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.203371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.741565 (E_RNA) where: Base-Base interactions energy: -410.107 where: short stacking energy: -152.609 Base-Backbone interact. energy: -0.533 local terms energy: -150.101747 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -541.930805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.930805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.352583 (E_RNA) where: Base-Base interactions energy: -395.433 where: short stacking energy: -148.806 Base-Backbone interact. energy: 2.133 local terms energy: -149.053542 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -501.801336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.801336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.679027 (E_RNA) where: Base-Base interactions energy: -384.280 where: short stacking energy: -138.924 Base-Backbone interact. energy: 1.987 local terms energy: -120.385753 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -474.222165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.222165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.811295 (E_RNA) where: Base-Base interactions energy: -343.960 where: short stacking energy: -125.351 Base-Backbone interact. energy: -0.590 local terms energy: -133.261314 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 3.589 (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: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -496.272218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.272218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.051427 (E_RNA) where: Base-Base interactions energy: -377.018 where: short stacking energy: -137.555 Base-Backbone interact. energy: -0.647 local terms energy: -119.386899 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -39.126 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -464.958100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.958100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.989064 (E_RNA) where: Base-Base interactions energy: -354.839 where: short stacking energy: -131.576 Base-Backbone interact. energy: -0.003 local terms energy: -127.146158 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 17.031 (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: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -487.269767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.269767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.808109 (E_RNA) where: Base-Base interactions energy: -375.954 where: short stacking energy: -136.453 Base-Backbone interact. energy: -0.258 local terms energy: -111.595900 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -610.939999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.939999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.214984 (E_RNA) where: Base-Base interactions energy: -442.803 where: short stacking energy: -169.530 Base-Backbone interact. energy: -0.075 local terms energy: -168.337283 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -49.980 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: 65 Temperature: 0.950000 Total energy: -601.799308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.799308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.100009 (E_RNA) where: Base-Base interactions energy: -446.408 where: short stacking energy: -172.432 Base-Backbone interact. energy: -0.003 local terms energy: -155.689448 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -51.436 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: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -576.629242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.629242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.018054 (E_RNA) where: Base-Base interactions energy: -422.299 where: short stacking energy: -156.769 Base-Backbone interact. energy: -0.672 local terms energy: -154.046357 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -43.824 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: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -562.533874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.533874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.980484 (E_RNA) where: Base-Base interactions energy: -410.000 where: short stacking energy: -157.434 Base-Backbone interact. energy: -0.597 local terms energy: -152.383970 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -45.370 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -537.465904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.465904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.919557 (E_RNA) where: Base-Base interactions energy: -407.273 where: short stacking energy: -148.707 Base-Backbone interact. energy: 1.636 local terms energy: -132.282661 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -39.236 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: 65 Temperature: 1.150000 Total energy: -487.085057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.085057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.097835 (E_RNA) where: Base-Base interactions energy: -357.026 where: short stacking energy: -131.616 Base-Backbone interact. energy: -0.153 local terms energy: -133.918522 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -493.950133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.950133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.664376 (E_RNA) where: Base-Base interactions energy: -361.195 where: short stacking energy: -135.051 Base-Backbone interact. energy: -0.176 local terms energy: -134.293420 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -468.500501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.500501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.589176 (E_RNA) where: Base-Base interactions energy: -356.289 where: short stacking energy: -144.867 Base-Backbone interact. energy: -0.051 local terms energy: -129.249676 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -40.936 Dist. restrs. and SS energy: 17.089 (S_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: 65 Temperature: 1.300000 Total energy: -490.147516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.147516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.327199 (E_RNA) where: Base-Base interactions energy: -359.196 where: short stacking energy: -131.302 Base-Backbone interact. energy: -1.085 local terms energy: -135.046916 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 5.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -478.448784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.448784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.465338 (E_RNA) where: Base-Base interactions energy: -352.356 where: short stacking energy: -129.930 Base-Backbone interact. energy: -0.630 local terms energy: -126.479247 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -37.416 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: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -617.231584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.231584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.715925 (E_RNA) where: Base-Base interactions energy: -455.101 where: short stacking energy: -178.830 Base-Backbone interact. energy: -0.174 local terms energy: -162.440945 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -604.622435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.622435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.663848 (E_RNA) where: Base-Base interactions energy: -443.333 where: short stacking energy: -171.227 Base-Backbone interact. energy: -0.001 local terms energy: -161.329188 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -581.350780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.350780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.754231 (E_RNA) where: Base-Base interactions energy: -419.599 where: short stacking energy: -161.667 Base-Backbone interact. energy: -1.050 local terms energy: -161.104447 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -44.341 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: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -570.450922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.450922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.723293 (E_RNA) where: Base-Base interactions energy: -421.361 where: short stacking energy: -160.254 Base-Backbone interact. energy: -0.977 local terms energy: -148.385038 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -44.571 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: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -547.930240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.930240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.391492 (E_RNA) where: Base-Base interactions energy: -404.633 where: short stacking energy: -150.177 Base-Backbone interact. energy: -0.977 local terms energy: -142.781675 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -40.628 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: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -490.689494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.689494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.388458 (E_RNA) where: Base-Base interactions energy: -368.226 where: short stacking energy: -141.479 Base-Backbone interact. energy: 4.741 local terms energy: -136.903258 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 9.699 (S_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: 66 Temperature: 1.200000 Total energy: -512.051440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.051440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.357662 (E_RNA) where: Base-Base interactions energy: -381.713 where: short stacking energy: -141.737 Base-Backbone interact. energy: -0.366 local terms energy: -131.979193 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -481.074831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.074831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.281310 (E_RNA) where: Base-Base interactions energy: -368.600 where: short stacking energy: -136.598 Base-Backbone interact. energy: -0.078 local terms energy: -128.784273 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -14.707 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: 16.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -488.150112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.150112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.933426 (E_RNA) where: Base-Base interactions energy: -365.546 where: short stacking energy: -130.465 Base-Backbone interact. energy: 0.327 local terms energy: -125.713655 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 2.783 (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: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -488.076022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.076022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.243275 (E_RNA) where: Base-Base interactions energy: -376.502 where: short stacking energy: -140.849 Base-Backbone interact. energy: 5.805 local terms energy: -118.546496 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -38.827 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: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -609.034097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.034097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.207055 (E_RNA) where: Base-Base interactions energy: -442.591 where: short stacking energy: -169.194 Base-Backbone interact. energy: -0.001 local terms energy: -166.615399 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -50.486 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: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -609.670188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.670188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.792841 (E_RNA) where: Base-Base interactions energy: -444.809 where: short stacking energy: -170.650 Base-Backbone interact. energy: -0.001 local terms energy: -164.981900 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -571.745027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.745027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.029615 (E_RNA) where: Base-Base interactions energy: -429.717 where: short stacking energy: -159.875 Base-Backbone interact. energy: -0.877 local terms energy: -141.435731 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -44.454 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -572.572028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.572028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.875685 (E_RNA) where: Base-Base interactions energy: -421.748 where: short stacking energy: -161.902 Base-Backbone interact. energy: -1.754 local terms energy: -149.374544 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -539.979218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.979218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.644188 (E_RNA) where: Base-Base interactions energy: -403.744 where: short stacking energy: -147.248 Base-Backbone interact. energy: 0.104 local terms energy: -137.004148 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -525.286668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.286668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.219144 (E_RNA) where: Base-Base interactions energy: -389.259 where: short stacking energy: -145.221 Base-Backbone interact. energy: 1.491 local terms energy: -138.451192 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -36.181 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: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -490.242727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.242727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.045005 (E_RNA) where: Base-Base interactions energy: -376.178 where: short stacking energy: -138.673 Base-Backbone interact. energy: -0.833 local terms energy: -116.033538 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 2.802 (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: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -499.565940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.565940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.017657 (E_RNA) where: Base-Base interactions energy: -360.694 where: short stacking energy: -131.359 Base-Backbone interact. energy: -1.026 local terms energy: -139.298319 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -36.348 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -468.230305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.230305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.023501 (E_RNA) where: Base-Base interactions energy: -364.155 where: short stacking energy: -137.453 Base-Backbone interact. energy: -0.101 local terms energy: -118.844895 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -13.118 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 14.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -506.294585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.294585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.696012 (E_RNA) where: Base-Base interactions energy: -382.901 where: short stacking energy: -135.934 Base-Backbone interact. energy: 1.038 local terms energy: -124.833666 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -621.880597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.880597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.134473 (E_RNA) where: Base-Base interactions energy: -450.112 where: short stacking energy: -179.203 Base-Backbone interact. energy: -0.001 local terms energy: -172.020980 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -603.007242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.007242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.355884 (E_RNA) where: Base-Base interactions energy: -446.225 where: short stacking energy: -177.346 Base-Backbone interact. energy: -0.004 local terms energy: -157.127085 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -50.926 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: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -578.377252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.377252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.582675 (E_RNA) where: Base-Base interactions energy: -423.237 where: short stacking energy: -155.798 Base-Backbone interact. energy: 1.452 local terms energy: -156.798120 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -44.175 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: 68 Temperature: 1.050000 Total energy: -562.554196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.554196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.894418 (E_RNA) where: Base-Base interactions energy: -419.167 where: short stacking energy: -155.545 Base-Backbone interact. energy: -0.401 local terms energy: -143.326889 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -44.834 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -531.687114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.687114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.005394 (E_RNA) where: Base-Base interactions energy: -402.557 where: short stacking energy: -146.094 Base-Backbone interact. energy: 2.017 local terms energy: -131.504617 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -542.761614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.761614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.853206 (E_RNA) where: Base-Base interactions energy: -414.658 where: short stacking energy: -154.780 Base-Backbone interact. energy: 1.818 local terms energy: -130.013093 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -40.337 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: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -505.808512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.808512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.554681 (E_RNA) where: Base-Base interactions energy: -376.437 where: short stacking energy: -142.754 Base-Backbone interact. energy: 0.043 local terms energy: -133.160822 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -41.462 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: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -474.160761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.160761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.292777 (E_RNA) where: Base-Base interactions energy: -353.911 where: short stacking energy: -129.195 Base-Backbone interact. energy: 0.736 local terms energy: -126.319028 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 5.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -512.876133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.876133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.670651 (E_RNA) where: Base-Base interactions energy: -381.654 where: short stacking energy: -148.214 Base-Backbone interact. energy: 0.823 local terms energy: -132.839532 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -36.507 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -466.281608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.281608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.918351 (E_RNA) where: Base-Base interactions energy: -366.788 where: short stacking energy: -148.448 Base-Backbone interact. energy: -0.019 local terms energy: -116.627765 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -41.843 Dist. restrs. and SS energy: 16.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -609.241063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.241063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.629111 (E_RNA) where: Base-Base interactions energy: -440.361 where: short stacking energy: -176.650 Base-Backbone interact. energy: -0.611 local terms energy: -168.657069 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -52.150 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -579.378708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.378708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.518931 (E_RNA) where: Base-Base interactions energy: -428.938 where: short stacking energy: -164.199 Base-Backbone interact. energy: 3.392 local terms energy: -153.973084 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -44.384 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -590.032516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.032516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.422039 (E_RNA) where: Base-Base interactions energy: -425.973 where: short stacking energy: -170.865 Base-Backbone interact. energy: -0.002 local terms energy: -164.446977 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -52.745 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: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -571.920756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.920756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.313005 (E_RNA) where: Base-Base interactions energy: -414.458 where: short stacking energy: -157.354 Base-Backbone interact. energy: -1.234 local terms energy: -156.620935 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -46.472 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: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -534.124522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.124522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.592803 (E_RNA) where: Base-Base interactions energy: -391.408 where: short stacking energy: -139.764 Base-Backbone interact. energy: 0.764 local terms energy: -143.948793 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -527.197297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.197297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.875991 (E_RNA) where: Base-Base interactions energy: -390.432 where: short stacking energy: -138.683 Base-Backbone interact. energy: -0.718 local terms energy: -136.726212 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -40.903 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -513.514556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.514556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.830338 (E_RNA) where: Base-Base interactions energy: -383.171 where: short stacking energy: -138.768 Base-Backbone interact. energy: -0.068 local terms energy: -130.591597 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -510.256639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.256639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.339740 (E_RNA) where: Base-Base interactions energy: -370.983 where: short stacking energy: -134.751 Base-Backbone interact. energy: 2.439 local terms energy: -142.795785 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -460.983163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.983163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.986432 (E_RNA) where: Base-Base interactions energy: -347.839 where: short stacking energy: -126.184 Base-Backbone interact. energy: -0.492 local terms energy: -114.923375 where: bonds (distance) C4'-P energy: -12.087 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -448.266232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.266232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.539259 (E_RNA) where: Base-Base interactions energy: -338.360 where: short stacking energy: -127.975 Base-Backbone interact. energy: -0.477 local terms energy: -130.467647 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -35.573 Dist. restrs. and SS energy: 18.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.765 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -610.416667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.416667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.658668 (E_RNA) where: Base-Base interactions energy: -440.104 where: short stacking energy: -175.368 Base-Backbone interact. energy: -0.001 local terms energy: -170.554149 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -580.654566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.654566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.789462 (E_RNA) where: Base-Base interactions energy: -432.328 where: short stacking energy: -165.612 Base-Backbone interact. energy: -1.218 local terms energy: -147.243348 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -44.672 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -576.798061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.798061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.227296 (E_RNA) where: Base-Base interactions energy: -413.768 where: short stacking energy: -157.878 Base-Backbone interact. energy: -0.681 local terms energy: -162.777789 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -42.977 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -588.387191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.387191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.625786 (E_RNA) where: Base-Base interactions energy: -434.963 where: short stacking energy: -164.826 Base-Backbone interact. energy: -0.004 local terms energy: -153.659506 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -49.763 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: 70 Temperature: 1.100000 Total energy: -532.562201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.562201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.127203 (E_RNA) where: Base-Base interactions energy: -395.112 where: short stacking energy: -144.258 Base-Backbone interact. energy: -0.485 local terms energy: -137.529987 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -38.507 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: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -535.809699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.809699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.354615 (E_RNA) where: Base-Base interactions energy: -397.703 where: short stacking energy: -149.876 Base-Backbone interact. energy: 0.890 local terms energy: -139.541778 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -40.503 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -536.231669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.231669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.798455 (E_RNA) where: Base-Base interactions energy: -404.411 where: short stacking energy: -151.914 Base-Backbone interact. energy: 0.735 local terms energy: -133.121710 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -512.555655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.555655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.685653 (E_RNA) where: Base-Base interactions energy: -378.250 where: short stacking energy: -138.622 Base-Backbone interact. energy: 5.387 local terms energy: -145.823055 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: 6.130 (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: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -463.285542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.285542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.594073 (E_RNA) where: Base-Base interactions energy: -348.190 where: short stacking energy: -131.654 Base-Backbone interact. energy: -0.696 local terms energy: -126.368151 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 8.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.660 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -457.753862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.753862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.046264 (E_RNA) where: Base-Base interactions energy: -344.020 where: short stacking energy: -130.033 Base-Backbone interact. energy: -0.118 local terms energy: -133.908160 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -40.793 Dist. restrs. and SS energy: 20.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -611.259653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.259653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.550023 (E_RNA) where: Base-Base interactions energy: -444.433 where: short stacking energy: -170.597 Base-Backbone interact. energy: -0.000 local terms energy: -167.116377 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -578.194594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.194594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.491913 (E_RNA) where: Base-Base interactions energy: -427.701 where: short stacking energy: -162.092 Base-Backbone interact. energy: -1.176 local terms energy: -149.614581 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -47.375 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: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -578.768490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.768490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.969894 (E_RNA) where: Base-Base interactions energy: -431.436 where: short stacking energy: -166.550 Base-Backbone interact. energy: -1.131 local terms energy: -146.402963 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -45.531 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: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -575.469829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.469829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.066719 (E_RNA) where: Base-Base interactions energy: -430.259 where: short stacking energy: -168.443 Base-Backbone interact. energy: -0.640 local terms energy: -145.167933 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -45.305 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: 5, replica: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -531.361242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.361242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.832809 (E_RNA) where: Base-Base interactions energy: -394.987 where: short stacking energy: -142.596 Base-Backbone interact. energy: -0.765 local terms energy: -136.080787 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -36.204 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -531.629378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.629378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.355880 (E_RNA) where: Base-Base interactions energy: -395.312 where: short stacking energy: -152.108 Base-Backbone interact. energy: -0.314 local terms energy: -136.729889 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -513.643369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.643369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.849386 (E_RNA) where: Base-Base interactions energy: -394.213 where: short stacking energy: -145.720 Base-Backbone interact. energy: 1.271 local terms energy: -121.907722 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -36.208 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: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -507.068022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.068022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.848235 (E_RNA) where: Base-Base interactions energy: -374.176 where: short stacking energy: -142.011 Base-Backbone interact. energy: 3.143 local terms energy: -140.815390 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -39.437 Dist. restrs. and SS energy: 4.780 (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: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -459.896779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.896779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.650060 (E_RNA) where: Base-Base interactions energy: -343.880 where: short stacking energy: -129.152 Base-Backbone interact. energy: -0.290 local terms energy: -120.480269 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -13.686 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 4.753 (S_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: 71 Temperature: 1.350000 Total energy: -458.884105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.884105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.156899 (E_RNA) where: Base-Base interactions energy: -350.604 where: short stacking energy: -132.849 Base-Backbone interact. energy: 0.918 local terms energy: -125.471585 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 16.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -607.815697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.815697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.968358 (E_RNA) where: Base-Base interactions energy: -441.540 where: short stacking energy: -168.180 Base-Backbone interact. energy: -0.125 local terms energy: -166.303825 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -580.517641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.517641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.657981 (E_RNA) where: Base-Base interactions energy: -422.085 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.208 local terms energy: -158.365285 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -578.296236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.296236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.426012 (E_RNA) where: Base-Base interactions energy: -425.376 where: short stacking energy: -159.355 Base-Backbone interact. energy: -0.008 local terms energy: -153.042230 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -45.706 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -570.276389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.276389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.730893 (E_RNA) where: Base-Base interactions energy: -429.274 where: short stacking energy: -162.471 Base-Backbone interact. energy: -0.244 local terms energy: -141.212747 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -537.677272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.677272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.399789 (E_RNA) where: Base-Base interactions energy: -395.328 where: short stacking energy: -149.124 Base-Backbone interact. energy: 0.306 local terms energy: -143.378683 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -532.247275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.247275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.833661 (E_RNA) where: Base-Base interactions energy: -388.468 where: short stacking energy: -141.870 Base-Backbone interact. energy: 0.031 local terms energy: -144.396610 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -40.665 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: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -514.921993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.921993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.645955 (E_RNA) where: Base-Base interactions energy: -379.601 where: short stacking energy: -142.764 Base-Backbone interact. energy: -0.537 local terms energy: -136.507915 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -39.392 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -516.471571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.471571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.667778 (E_RNA) where: Base-Base interactions energy: -373.151 where: short stacking energy: -138.402 Base-Backbone interact. energy: 6.547 local terms energy: -151.063326 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 1.196 (S_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: 72 Temperature: 1.300000 Total energy: -484.347608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.347608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.379035 (E_RNA) where: Base-Base interactions energy: -358.608 where: short stacking energy: -141.562 Base-Backbone interact. energy: 1.531 local terms energy: -131.301435 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 4.031 (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: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -454.419784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.419784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.014931 (E_RNA) where: Base-Base interactions energy: -348.829 where: short stacking energy: -135.186 Base-Backbone interact. energy: -0.096 local terms energy: -121.090280 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -38.515 Dist. restrs. and SS energy: 15.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -604.530748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.530748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.709983 (E_RNA) where: Base-Base interactions energy: -441.696 where: short stacking energy: -170.811 Base-Backbone interact. energy: -0.007 local terms energy: -163.007055 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -580.252154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.252154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.320289 (E_RNA) where: Base-Base interactions energy: -431.424 where: short stacking energy: -162.155 Base-Backbone interact. energy: -0.124 local terms energy: -148.771443 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -592.473248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.473248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.589425 (E_RNA) where: Base-Base interactions energy: -436.446 where: short stacking energy: -169.878 Base-Backbone interact. energy: -0.043 local terms energy: -156.099749 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -50.544 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: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -545.140973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.140973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.426447 (E_RNA) where: Base-Base interactions energy: -416.487 where: short stacking energy: -155.685 Base-Backbone interact. energy: 0.637 local terms energy: -129.576235 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -38.837 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: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -570.210553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.210553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.344067 (E_RNA) where: Base-Base interactions energy: -419.334 where: short stacking energy: -158.086 Base-Backbone interact. energy: -1.239 local terms energy: -149.771811 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -43.838 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: 73 Temperature: 1.150000 Total energy: -531.354152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.354152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.014821 (E_RNA) where: Base-Base interactions energy: -388.122 where: short stacking energy: -143.636 Base-Backbone interact. energy: -0.248 local terms energy: -143.644481 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -42.256 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: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -514.413166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.413166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.617291 (E_RNA) where: Base-Base interactions energy: -385.253 where: short stacking energy: -137.736 Base-Backbone interact. energy: 0.414 local terms energy: -130.777957 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -515.300413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.300413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.587270 (E_RNA) where: Base-Base interactions energy: -388.983 where: short stacking energy: -140.955 Base-Backbone interact. energy: 0.997 local terms energy: -127.601194 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -40.320 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -501.930889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.930889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.816922 (E_RNA) where: Base-Base interactions energy: -368.528 where: short stacking energy: -133.054 Base-Backbone interact. energy: -0.122 local terms energy: -134.166546 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -40.441 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -453.715362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.715362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.616272 (E_RNA) where: Base-Base interactions energy: -342.837 where: short stacking energy: -133.481 Base-Backbone interact. energy: -0.380 local terms energy: -129.399921 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: 18.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -609.385503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.385503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.901847 (E_RNA) where: Base-Base interactions energy: -444.894 where: short stacking energy: -172.726 Base-Backbone interact. energy: -0.001 local terms energy: -165.006960 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -577.908070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.908070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.000586 (E_RNA) where: Base-Base interactions energy: -423.977 where: short stacking energy: -158.519 Base-Backbone interact. energy: -0.188 local terms energy: -153.835804 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -45.175 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: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -594.273719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.273719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.512068 (E_RNA) where: Base-Base interactions energy: -435.349 where: short stacking energy: -168.377 Base-Backbone interact. energy: -0.165 local terms energy: -158.998188 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -50.608 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: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -545.922156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.922156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.718467 (E_RNA) where: Base-Base interactions energy: -401.212 where: short stacking energy: -144.008 Base-Backbone interact. energy: 2.476 local terms energy: -147.982388 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -539.378465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.378465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.341632 (E_RNA) where: Base-Base interactions energy: -387.852 where: short stacking energy: -141.143 Base-Backbone interact. energy: -0.324 local terms energy: -152.165832 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -568.011361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.011361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.103955 (E_RNA) where: Base-Base interactions energy: -420.856 where: short stacking energy: -159.566 Base-Backbone interact. energy: -1.450 local terms energy: -145.797417 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -46.251 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -521.672219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.672219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.137300 (E_RNA) where: Base-Base interactions energy: -387.838 where: short stacking energy: -143.878 Base-Backbone interact. energy: -1.043 local terms energy: -133.255600 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -34.730 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -507.986498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.986498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.763249 (E_RNA) where: Base-Base interactions energy: -380.559 where: short stacking energy: -141.278 Base-Backbone interact. energy: -0.371 local terms energy: -127.832954 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -15.587 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -474.400363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.400363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.349811 (E_RNA) where: Base-Base interactions energy: -365.085 where: short stacking energy: -133.803 Base-Backbone interact. energy: -1.163 local terms energy: -122.101874 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 13.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -485.493071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.493071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.611884 (E_RNA) where: Base-Base interactions energy: -358.673 where: short stacking energy: -139.980 Base-Backbone interact. energy: -0.156 local terms energy: -128.783057 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -42.885 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: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -615.949736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.949736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.052230 (E_RNA) where: Base-Base interactions energy: -441.004 where: short stacking energy: -172.354 Base-Backbone interact. energy: -0.000 local terms energy: -175.047498 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -51.169 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: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -587.649073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.649073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.841828 (E_RNA) where: Base-Base interactions energy: -423.685 where: short stacking energy: -158.832 Base-Backbone interact. energy: -0.370 local terms energy: -163.786911 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -46.673 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: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -587.582356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.582356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.680279 (E_RNA) where: Base-Base interactions energy: -438.132 where: short stacking energy: -172.060 Base-Backbone interact. energy: -0.001 local terms energy: -149.546916 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -548.736606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.736606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.960576 (E_RNA) where: Base-Base interactions energy: -419.935 where: short stacking energy: -163.499 Base-Backbone interact. energy: 0.469 local terms energy: -129.494291 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -41.960 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -543.336342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.336342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.537330 (E_RNA) where: Base-Base interactions energy: -412.293 where: short stacking energy: -151.193 Base-Backbone interact. energy: 4.842 local terms energy: -136.086752 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -41.525 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: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -555.961440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.961440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.366227 (E_RNA) where: Base-Base interactions energy: -402.265 where: short stacking energy: -151.520 Base-Backbone interact. energy: -1.185 local terms energy: -152.916213 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -44.633 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: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -521.973514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.973514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.413132 (E_RNA) where: Base-Base interactions energy: -393.153 where: short stacking energy: -141.811 Base-Backbone interact. energy: -0.177 local terms energy: -129.082911 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -40.195 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: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -523.251190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.251190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.455058 (E_RNA) where: Base-Base interactions energy: -395.870 where: short stacking energy: -149.766 Base-Backbone interact. energy: 6.259 local terms energy: -134.843985 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -43.188 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -484.644160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.644160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.327871 (E_RNA) where: Base-Base interactions energy: -361.424 where: short stacking energy: -144.857 Base-Backbone interact. energy: -0.273 local terms energy: -136.631041 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 13.684 (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: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -493.787019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.787019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.358881 (E_RNA) where: Base-Base interactions energy: -366.963 where: short stacking energy: -133.209 Base-Backbone interact. energy: -0.509 local terms energy: -127.402411 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -40.928 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -589.239510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.239510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.396620 (E_RNA) where: Base-Base interactions energy: -425.660 where: short stacking energy: -160.751 Base-Backbone interact. energy: -0.213 local terms energy: -163.523383 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -601.754930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.754930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.098273 (E_RNA) where: Base-Base interactions energy: -434.856 where: short stacking energy: -169.641 Base-Backbone interact. energy: -0.003 local terms energy: -167.239822 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -52.658 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: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -550.592883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.592883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.022181 (E_RNA) where: Base-Base interactions energy: -389.466 where: short stacking energy: -139.377 Base-Backbone interact. energy: -0.374 local terms energy: -162.181829 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -42.423 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -585.233208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.233208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.733175 (E_RNA) where: Base-Base interactions energy: -433.214 where: short stacking energy: -168.768 Base-Backbone interact. energy: -0.186 local terms energy: -152.333835 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -51.364 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: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -568.631830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.631830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.894740 (E_RNA) where: Base-Base interactions energy: -413.382 where: short stacking energy: -154.091 Base-Backbone interact. energy: -0.389 local terms energy: -155.123543 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -532.433496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.433496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.904761 (E_RNA) where: Base-Base interactions energy: -404.290 where: short stacking energy: -146.182 Base-Backbone interact. energy: 1.546 local terms energy: -130.161065 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -535.132502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.132502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.793356 (E_RNA) where: Base-Base interactions energy: -401.294 where: short stacking energy: -149.225 Base-Backbone interact. energy: 5.654 local terms energy: -140.153023 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -37.973 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -529.478643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.478643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.746158 (E_RNA) where: Base-Base interactions energy: -393.671 where: short stacking energy: -144.105 Base-Backbone interact. energy: 2.939 local terms energy: -139.014896 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -37.988 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: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -479.066985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.066985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.070804 (E_RNA) where: Base-Base interactions energy: -356.245 where: short stacking energy: -136.759 Base-Backbone interact. energy: -0.278 local terms energy: -130.973085 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 6.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.425 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -475.735598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.735598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.760474 (E_RNA) where: Base-Base interactions energy: -359.935 where: short stacking energy: -138.109 Base-Backbone interact. energy: 0.081 local terms energy: -129.906089 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 14.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -596.904041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.904041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.042142 (E_RNA) where: Base-Base interactions energy: -435.774 where: short stacking energy: -167.162 Base-Backbone interact. energy: -0.277 local terms energy: -160.990951 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -44.163 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -601.029430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.029430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.333936 (E_RNA) where: Base-Base interactions energy: -438.604 where: short stacking energy: -164.535 Base-Backbone interact. energy: -0.001 local terms energy: -162.729008 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -48.850 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: 77 Temperature: 1.000000 Total energy: -551.804338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.804338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.153982 (E_RNA) where: Base-Base interactions energy: -401.093 where: short stacking energy: -145.821 Base-Backbone interact. energy: 1.639 local terms energy: -152.699430 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -42.057 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -594.738250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.738250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.023050 (E_RNA) where: Base-Base interactions energy: -429.454 where: short stacking energy: -165.662 Base-Backbone interact. energy: -0.001 local terms energy: -165.567544 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -50.626 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: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -568.781576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.781576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.093067 (E_RNA) where: Base-Base interactions energy: -415.298 where: short stacking energy: -153.227 Base-Backbone interact. energy: -0.194 local terms energy: -153.600593 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -544.198933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.198933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.482331 (E_RNA) where: Base-Base interactions energy: -404.613 where: short stacking energy: -154.504 Base-Backbone interact. energy: 1.039 local terms energy: -140.907536 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -42.835 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -535.559922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.559922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.860323 (E_RNA) where: Base-Base interactions energy: -404.067 where: short stacking energy: -149.007 Base-Backbone interact. energy: 0.442 local terms energy: -132.234766 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -40.023 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: 77 Temperature: 1.250000 Total energy: -509.271292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.271292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.745474 (E_RNA) where: Base-Base interactions energy: -384.681 where: short stacking energy: -148.145 Base-Backbone interact. energy: -0.434 local terms energy: -125.630629 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 1.474 (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: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -520.160309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.160309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.555218 (E_RNA) where: Base-Base interactions energy: -389.497 where: short stacking energy: -140.635 Base-Backbone interact. energy: 0.684 local terms energy: -133.742132 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -460.950001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.950001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.911209 (E_RNA) where: Base-Base interactions energy: -350.518 where: short stacking energy: -133.606 Base-Backbone interact. energy: -1.336 local terms energy: -126.056603 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -39.644 Dist. restrs. and SS energy: 16.961 (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: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -608.090633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.090633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.172837 (E_RNA) where: Base-Base interactions energy: -440.467 where: short stacking energy: -170.059 Base-Backbone interact. energy: -0.001 local terms energy: -167.705516 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -51.151 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: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -578.615619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.615619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.057598 (E_RNA) where: Base-Base interactions energy: -427.006 where: short stacking energy: -162.344 Base-Backbone interact. energy: -0.820 local terms energy: -151.231469 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -601.580992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.580992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.614639 (E_RNA) where: Base-Base interactions energy: -447.026 where: short stacking energy: -169.149 Base-Backbone interact. energy: -0.003 local terms energy: -154.586135 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -549.386454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.386454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.744638 (E_RNA) where: Base-Base interactions energy: -399.899 where: short stacking energy: -153.654 Base-Backbone interact. energy: -0.874 local terms energy: -148.970932 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -40.265 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: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -544.488940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.488940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.956197 (E_RNA) where: Base-Base interactions energy: -409.093 where: short stacking energy: -148.648 Base-Backbone interact. energy: -1.369 local terms energy: -134.494863 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -554.709694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.709694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.309831 (E_RNA) where: Base-Base interactions energy: -409.227 where: short stacking energy: -157.900 Base-Backbone interact. energy: -0.565 local terms energy: -145.517319 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -47.048 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: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -524.700751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.700751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.151713 (E_RNA) where: Base-Base interactions energy: -389.837 where: short stacking energy: -143.753 Base-Backbone interact. energy: -0.481 local terms energy: -134.833175 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -40.898 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -505.906577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.906577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.526373 (E_RNA) where: Base-Base interactions energy: -369.782 where: short stacking energy: -133.156 Base-Backbone interact. energy: 0.144 local terms energy: -136.888771 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -509.392756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.392756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.381955 (E_RNA) where: Base-Base interactions energy: -363.241 where: short stacking energy: -136.968 Base-Backbone interact. energy: -0.192 local terms energy: -146.949368 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -457.327401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.327401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.793432 (E_RNA) where: Base-Base interactions energy: -350.189 where: short stacking energy: -125.810 Base-Backbone interact. energy: -0.251 local terms energy: -120.353128 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -13.918 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 13.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -612.088701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.088701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.330021 (E_RNA) where: Base-Base interactions energy: -440.578 where: short stacking energy: -169.069 Base-Backbone interact. energy: -0.002 local terms energy: -171.750553 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -604.427994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.427994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.513589 (E_RNA) where: Base-Base interactions energy: -443.266 where: short stacking energy: -170.777 Base-Backbone interact. energy: -0.000 local terms energy: -161.247735 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -575.267710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.267710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.227922 (E_RNA) where: Base-Base interactions energy: -423.527 where: short stacking energy: -161.328 Base-Backbone interact. energy: 2.688 local terms energy: -155.388780 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -551.914119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.914119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.519401 (E_RNA) where: Base-Base interactions energy: -401.486 where: short stacking energy: -154.901 Base-Backbone interact. energy: 1.327 local terms energy: -152.360960 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -41.291 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: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -546.671243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.671243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.040290 (E_RNA) where: Base-Base interactions energy: -403.515 where: short stacking energy: -148.707 Base-Backbone interact. energy: 1.307 local terms energy: -144.832618 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -41.645 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -553.992077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.992077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.127880 (E_RNA) where: Base-Base interactions energy: -407.705 where: short stacking energy: -146.588 Base-Backbone interact. energy: -0.219 local terms energy: -146.203442 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -44.241 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: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -526.203415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.203415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.831926 (E_RNA) where: Base-Base interactions energy: -392.468 where: short stacking energy: -147.214 Base-Backbone interact. energy: -1.580 local terms energy: -132.784233 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -504.124976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.124976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.025194 (E_RNA) where: Base-Base interactions energy: -369.214 where: short stacking energy: -136.137 Base-Backbone interact. energy: -0.190 local terms energy: -136.621336 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -508.357197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.357197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.253454 (E_RNA) where: Base-Base interactions energy: -375.856 where: short stacking energy: -142.561 Base-Backbone interact. energy: 0.783 local terms energy: -135.180968 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -460.492183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.492183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.258491 (E_RNA) where: Base-Base interactions energy: -357.790 where: short stacking energy: -140.394 Base-Backbone interact. energy: 6.468 local terms energy: -125.936497 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 16.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -614.490628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.490628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.575365 (E_RNA) where: Base-Base interactions energy: -446.598 where: short stacking energy: -173.568 Base-Backbone interact. energy: -0.002 local terms energy: -167.974923 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -595.622585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.622585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.820153 (E_RNA) where: Base-Base interactions energy: -436.710 where: short stacking energy: -169.178 Base-Backbone interact. energy: -0.000 local terms energy: -159.109426 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -573.513327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.513327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.631205 (E_RNA) where: Base-Base interactions energy: -427.004 where: short stacking energy: -163.019 Base-Backbone interact. energy: -0.402 local terms energy: -146.225096 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -41.598 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: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -547.420057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.420057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.930124 (E_RNA) where: Base-Base interactions energy: -404.952 where: short stacking energy: -151.539 Base-Backbone interact. energy: -0.983 local terms energy: -141.995196 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -40.053 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: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -563.945683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.945683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.366284 (E_RNA) where: Base-Base interactions energy: -414.156 where: short stacking energy: -163.377 Base-Backbone interact. energy: -0.342 local terms energy: -149.868220 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -44.204 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -537.217176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.217176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.484640 (E_RNA) where: Base-Base interactions energy: -395.174 where: short stacking energy: -145.869 Base-Backbone interact. energy: -0.283 local terms energy: -143.027837 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -38.614 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -514.500885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.500885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.869443 (E_RNA) where: Base-Base interactions energy: -385.147 where: short stacking energy: -138.591 Base-Backbone interact. energy: 1.502 local terms energy: -131.225000 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -509.532458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.532458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.800647 (E_RNA) where: Base-Base interactions energy: -391.704 where: short stacking energy: -138.669 Base-Backbone interact. energy: 0.739 local terms energy: -118.923750 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -463.742097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.742097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.932715 (E_RNA) where: Base-Base interactions energy: -356.914 where: short stacking energy: -124.303 Base-Backbone interact. energy: -0.151 local terms energy: -120.868443 where: bonds (distance) C4'-P energy: -11.419 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 14.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -490.161809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.161809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.099304 (E_RNA) where: Base-Base interactions energy: -383.861 where: short stacking energy: -138.886 Base-Backbone interact. energy: 1.261 local terms energy: -108.499599 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -37.298 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: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -603.699284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.699284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.218086 (E_RNA) where: Base-Base interactions energy: -438.949 where: short stacking energy: -172.730 Base-Backbone interact. energy: -0.001 local terms energy: -165.267448 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -595.022316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.022316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.242025 (E_RNA) where: Base-Base interactions energy: -437.356 where: short stacking energy: -168.259 Base-Backbone interact. energy: -0.583 local terms energy: -157.302844 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -49.804 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: 81 Temperature: 1.000000 Total energy: -570.248705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.248705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.497844 (E_RNA) where: Base-Base interactions energy: -424.465 where: short stacking energy: -159.169 Base-Backbone interact. energy: -0.779 local terms energy: -145.253741 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -45.438 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: 81 Temperature: 1.050000 Total energy: -573.195624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.195624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.380601 (E_RNA) where: Base-Base interactions energy: -422.166 where: short stacking energy: -158.523 Base-Backbone interact. energy: -0.204 local terms energy: -151.011493 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -44.542 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -558.278470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.278470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.916468 (E_RNA) where: Base-Base interactions energy: -418.601 where: short stacking energy: -159.834 Base-Backbone interact. energy: 0.333 local terms energy: -140.648029 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -39.325 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: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -545.528880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.528880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.162584 (E_RNA) where: Base-Base interactions energy: -397.887 where: short stacking energy: -148.675 Base-Backbone interact. energy: -0.804 local terms energy: -147.471398 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -529.344342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.344342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.502364 (E_RNA) where: Base-Base interactions energy: -393.707 where: short stacking energy: -151.495 Base-Backbone interact. energy: 7.417 local terms energy: -143.211978 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -498.058715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.058715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.607694 (E_RNA) where: Base-Base interactions energy: -369.698 where: short stacking energy: -140.259 Base-Backbone interact. energy: 0.562 local terms energy: -130.471837 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -468.032895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.032895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.372644 (E_RNA) where: Base-Base interactions energy: -367.880 where: short stacking energy: -139.909 Base-Backbone interact. energy: 0.520 local terms energy: -119.862137 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -13.837 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -39.163 Dist. restrs. and SS energy: 18.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -480.497481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.497481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.391094 (E_RNA) where: Base-Base interactions energy: -368.657 where: short stacking energy: -124.060 Base-Backbone interact. energy: 0.199 local terms energy: -113.452898 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -611.069748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.069748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.487643 (E_RNA) where: Base-Base interactions energy: -437.465 where: short stacking energy: -171.007 Base-Backbone interact. energy: -0.002 local terms energy: -174.020269 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -51.861 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: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -608.367688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.367688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.843558 (E_RNA) where: Base-Base interactions energy: -438.994 where: short stacking energy: -168.917 Base-Backbone interact. energy: -0.000 local terms energy: -169.849500 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -584.619432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.619432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.972847 (E_RNA) where: Base-Base interactions energy: -424.016 where: short stacking energy: -157.078 Base-Backbone interact. energy: -0.253 local terms energy: -160.704259 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -44.799 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -564.776976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.776976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.309636 (E_RNA) where: Base-Base interactions energy: -424.439 where: short stacking energy: -160.743 Base-Backbone interact. energy: -0.546 local terms energy: -140.324530 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -44.446 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: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -556.760085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.760085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.898054 (E_RNA) where: Base-Base interactions energy: -411.707 where: short stacking energy: -152.071 Base-Backbone interact. energy: -0.512 local terms energy: -144.679166 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -39.536 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: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -535.836638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.836638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.073527 (E_RNA) where: Base-Base interactions energy: -405.347 where: short stacking energy: -153.730 Base-Backbone interact. energy: -0.304 local terms energy: -131.423274 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -517.380574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.380574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.110914 (E_RNA) where: Base-Base interactions energy: -389.601 where: short stacking energy: -148.819 Base-Backbone interact. energy: 1.189 local terms energy: -129.699685 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -42.923 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: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -517.337519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.337519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.161661 (E_RNA) where: Base-Base interactions energy: -385.302 where: short stacking energy: -142.894 Base-Backbone interact. energy: 1.218 local terms energy: -134.480985 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -41.033 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -490.175803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.175803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.444655 (E_RNA) where: Base-Base interactions energy: -366.844 where: short stacking energy: -133.706 Base-Backbone interact. energy: 2.257 local terms energy: -130.261521 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -35.336 Dist. restrs. and SS energy: 4.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -458.488476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.488476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.502561 (E_RNA) where: Base-Base interactions energy: -340.448 where: short stacking energy: -127.583 Base-Backbone interact. energy: 0.704 local terms energy: -131.758972 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: 13.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -607.400408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.400408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.510108 (E_RNA) where: Base-Base interactions energy: -443.339 where: short stacking energy: -170.174 Base-Backbone interact. energy: -0.000 local terms energy: -164.170361 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -599.288787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.288787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.593676 (E_RNA) where: Base-Base interactions energy: -437.846 where: short stacking energy: -167.127 Base-Backbone interact. energy: -0.000 local terms energy: -161.746733 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -579.153994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.153994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.743238 (E_RNA) where: Base-Base interactions energy: -430.264 where: short stacking energy: -165.209 Base-Backbone interact. energy: -0.282 local terms energy: -149.197679 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -559.228335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.228335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.401636 (E_RNA) where: Base-Base interactions energy: -414.859 where: short stacking energy: -152.970 Base-Backbone interact. energy: -0.691 local terms energy: -143.851854 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -41.279 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -567.525684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.525684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.666022 (E_RNA) where: Base-Base interactions energy: -409.282 where: short stacking energy: -152.304 Base-Backbone interact. energy: -0.023 local terms energy: -158.361759 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -45.720 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -527.391912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.391912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.869992 (E_RNA) where: Base-Base interactions energy: -397.174 where: short stacking energy: -143.783 Base-Backbone interact. energy: -0.349 local terms energy: -130.346350 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -523.648611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.648611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.507271 (E_RNA) where: Base-Base interactions energy: -391.368 where: short stacking energy: -145.997 Base-Backbone interact. energy: 1.073 local terms energy: -134.212510 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -502.220882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.220882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.694211 (E_RNA) where: Base-Base interactions energy: -373.992 where: short stacking energy: -143.094 Base-Backbone interact. energy: -0.703 local terms energy: -134.242803 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -508.266468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.266468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.668540 (E_RNA) where: Base-Base interactions energy: -392.109 where: short stacking energy: -140.557 Base-Backbone interact. energy: 3.342 local terms energy: -119.901741 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -484.299586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.299586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.366253 (E_RNA) where: Base-Base interactions energy: -370.691 where: short stacking energy: -143.913 Base-Backbone interact. energy: -0.616 local terms energy: -127.059362 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -38.661 Dist. restrs. and SS energy: 14.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -610.516180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.516180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.826114 (E_RNA) where: Base-Base interactions energy: -444.790 where: short stacking energy: -172.058 Base-Backbone interact. energy: -0.001 local terms energy: -166.035549 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -48.839 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: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -593.130806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.130806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.416270 (E_RNA) where: Base-Base interactions energy: -432.025 where: short stacking energy: -169.142 Base-Backbone interact. energy: -0.865 local terms energy: -160.526091 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -570.146452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.146452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.534096 (E_RNA) where: Base-Base interactions energy: -425.852 where: short stacking energy: -162.673 Base-Backbone interact. energy: 0.038 local terms energy: -144.720084 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -45.233 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -550.004740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.004740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.523631 (E_RNA) where: Base-Base interactions energy: -402.791 where: short stacking energy: -150.144 Base-Backbone interact. energy: -0.184 local terms energy: -147.548910 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -41.830 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: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -566.894835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.894835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.697900 (E_RNA) where: Base-Base interactions energy: -426.485 where: short stacking energy: -165.330 Base-Backbone interact. energy: -0.237 local terms energy: -140.975871 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -45.755 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -534.421586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.421586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.120395 (E_RNA) where: Base-Base interactions energy: -395.842 where: short stacking energy: -148.362 Base-Backbone interact. energy: 0.145 local terms energy: -139.423373 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -38.570 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: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -519.172098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.172098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.165801 (E_RNA) where: Base-Base interactions energy: -380.259 where: short stacking energy: -134.810 Base-Backbone interact. energy: 0.250 local terms energy: -142.136741 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.980 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -492.239678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.239678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.024099 (E_RNA) where: Base-Base interactions energy: -371.590 where: short stacking energy: -141.966 Base-Backbone interact. energy: 2.094 local terms energy: -124.528010 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -487.632525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.632525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.543231 (E_RNA) where: Base-Base interactions energy: -356.162 where: short stacking energy: -133.839 Base-Backbone interact. energy: 1.949 local terms energy: -136.329973 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -476.621898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.621898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.327504 (E_RNA) where: Base-Base interactions energy: -359.280 where: short stacking energy: -130.981 Base-Backbone interact. energy: -0.645 local terms energy: -132.402363 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 15.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -602.957449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.957449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.016399 (E_RNA) where: Base-Base interactions energy: -448.858 where: short stacking energy: -174.054 Base-Backbone interact. energy: -0.000 local terms energy: -154.158173 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -602.160927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.160927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.508428 (E_RNA) where: Base-Base interactions energy: -438.991 where: short stacking energy: -165.195 Base-Backbone interact. energy: -0.001 local terms energy: -163.516630 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -49.281 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: 85 Temperature: 1.000000 Total energy: -583.573608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.573608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.210441 (E_RNA) where: Base-Base interactions energy: -422.866 where: short stacking energy: -161.497 Base-Backbone interact. energy: -1.046 local terms energy: -160.298140 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -45.599 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: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -577.839690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.839690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.061610 (E_RNA) where: Base-Base interactions energy: -415.130 where: short stacking energy: -150.730 Base-Backbone interact. energy: -0.794 local terms energy: -162.137963 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -546.409211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.409211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.591156 (E_RNA) where: Base-Base interactions energy: -408.395 where: short stacking energy: -144.854 Base-Backbone interact. energy: 1.998 local terms energy: -140.193568 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -37.867 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: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -531.599222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.599222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.906832 (E_RNA) where: Base-Base interactions energy: -385.228 where: short stacking energy: -153.588 Base-Backbone interact. energy: -0.882 local terms energy: -145.796180 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -42.614 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: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -525.445270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.445270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.040867 (E_RNA) where: Base-Base interactions energy: -393.231 where: short stacking energy: -145.318 Base-Backbone interact. energy: 0.470 local terms energy: -136.119532 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.840 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -505.099396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.099396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.573921 (E_RNA) where: Base-Base interactions energy: -373.193 where: short stacking energy: -129.034 Base-Backbone interact. energy: -0.158 local terms energy: -132.223077 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -34.444 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -480.094603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.094603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.972675 (E_RNA) where: Base-Base interactions energy: -352.087 where: short stacking energy: -130.410 Base-Backbone interact. energy: 2.929 local terms energy: -133.815129 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -40.970 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -474.921233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.921233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.235093 (E_RNA) where: Base-Base interactions energy: -359.971 where: short stacking energy: -141.149 Base-Backbone interact. energy: -0.058 local terms energy: -137.442115 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -41.512 Dist. restrs. and SS energy: 21.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -606.575870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.575870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.845745 (E_RNA) where: Base-Base interactions energy: -444.888 where: short stacking energy: -175.319 Base-Backbone interact. energy: -0.042 local terms energy: -161.915739 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -50.094 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: 86 Temperature: 0.950000 Total energy: -599.967239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.967239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.271195 (E_RNA) where: Base-Base interactions energy: -441.875 where: short stacking energy: -175.422 Base-Backbone interact. energy: -0.002 local terms energy: -158.393715 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -47.140 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: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -578.958321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.958321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.270527 (E_RNA) where: Base-Base interactions energy: -423.387 where: short stacking energy: -160.613 Base-Backbone interact. energy: 0.665 local terms energy: -156.548291 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -567.273573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.273573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.415533 (E_RNA) where: Base-Base interactions energy: -415.829 where: short stacking energy: -151.217 Base-Backbone interact. energy: 0.185 local terms energy: -151.771683 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -43.631 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -543.963481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.963481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.250055 (E_RNA) where: Base-Base interactions energy: -406.684 where: short stacking energy: -148.929 Base-Backbone interact. energy: 0.306 local terms energy: -137.872011 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -530.786764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.786764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.409825 (E_RNA) where: Base-Base interactions energy: -387.898 where: short stacking energy: -140.569 Base-Backbone interact. energy: -0.258 local terms energy: -143.253693 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -37.816 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -522.070970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.070970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.724843 (E_RNA) where: Base-Base interactions energy: -396.194 where: short stacking energy: -148.535 Base-Backbone interact. energy: -0.246 local terms energy: -126.285051 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -37.401 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: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -515.086438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.086438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.384445 (E_RNA) where: Base-Base interactions energy: -390.220 where: short stacking energy: -144.812 Base-Backbone interact. energy: -0.360 local terms energy: -125.458731 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -495.147283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.147283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.067317 (E_RNA) where: Base-Base interactions energy: -385.354 where: short stacking energy: -149.375 Base-Backbone interact. energy: -0.053 local terms energy: -123.660981 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -44.455 Dist. restrs. and SS energy: 13.920 (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: 86 Temperature: 1.350000 Total energy: -474.874024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.874024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.353650 (E_RNA) where: Base-Base interactions energy: -335.649 where: short stacking energy: -126.583 Base-Backbone interact. energy: -0.048 local terms energy: -143.733847 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -41.023 Dist. restrs. and SS energy: 4.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -605.979445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.979445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.179405 (E_RNA) where: Base-Base interactions energy: -439.200 where: short stacking energy: -169.753 Base-Backbone interact. energy: -0.041 local terms energy: -166.937959 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -50.066 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: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -593.494317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.494317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.616922 (E_RNA) where: Base-Base interactions energy: -432.151 where: short stacking energy: -165.400 Base-Backbone interact. energy: -0.531 local terms energy: -160.934985 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -46.167 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -591.098915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.098915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.190348 (E_RNA) where: Base-Base interactions energy: -434.215 where: short stacking energy: -166.894 Base-Backbone interact. energy: -0.001 local terms energy: -156.973628 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -574.538878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.538878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.821971 (E_RNA) where: Base-Base interactions energy: -418.103 where: short stacking energy: -160.440 Base-Backbone interact. energy: -0.380 local terms energy: -156.339516 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -44.778 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: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -546.881515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.881515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.058771 (E_RNA) where: Base-Base interactions energy: -407.792 where: short stacking energy: -144.796 Base-Backbone interact. energy: -0.307 local terms energy: -138.959764 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -41.476 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: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -523.757320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.757320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.283990 (E_RNA) where: Base-Base interactions energy: -390.746 where: short stacking energy: -142.246 Base-Backbone interact. energy: 0.981 local terms energy: -134.518863 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -505.328488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.328488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.102974 (E_RNA) where: Base-Base interactions energy: -387.440 where: short stacking energy: -138.038 Base-Backbone interact. energy: 0.248 local terms energy: -120.911628 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -490.564332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.564332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.167509 (E_RNA) where: Base-Base interactions energy: -375.082 where: short stacking energy: -140.458 Base-Backbone interact. energy: -0.092 local terms energy: -132.993500 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -44.379 Dist. restrs. and SS energy: 17.603 (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: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -492.258426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.258426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.275385 (E_RNA) where: Base-Base interactions energy: -361.695 where: short stacking energy: -132.466 Base-Backbone interact. energy: 0.098 local terms energy: -134.300174 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -41.383 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -494.824837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.824837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.207004 (E_RNA) where: Base-Base interactions energy: -362.889 where: short stacking energy: -128.199 Base-Backbone interact. energy: 2.092 local terms energy: -135.409889 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -34.193 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -592.692647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.692647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.206555 (E_RNA) where: Base-Base interactions energy: -428.695 where: short stacking energy: -162.775 Base-Backbone interact. energy: -0.316 local terms energy: -164.196286 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -47.653 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: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -605.634581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.634581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.786971 (E_RNA) where: Base-Base interactions energy: -439.646 where: short stacking energy: -170.053 Base-Backbone interact. energy: -0.000 local terms energy: -166.140986 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -50.990 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: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -588.456174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.456174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.762143 (E_RNA) where: Base-Base interactions energy: -427.966 where: short stacking energy: -157.242 Base-Backbone interact. energy: -0.469 local terms energy: -160.327652 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -34.466 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -42.463 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -587.969439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.969439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.052783 (E_RNA) where: Base-Base interactions energy: -432.884 where: short stacking energy: -162.579 Base-Backbone interact. energy: -0.008 local terms energy: -155.160696 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -535.967109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.967109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.501990 (E_RNA) where: Base-Base interactions energy: -391.671 where: short stacking energy: -140.363 Base-Backbone interact. energy: -0.216 local terms energy: -144.614851 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -554.828185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.828185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.085862 (E_RNA) where: Base-Base interactions energy: -422.118 where: short stacking energy: -159.044 Base-Backbone interact. energy: 2.249 local terms energy: -135.217395 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -44.757 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: 88 Temperature: 1.200000 Total energy: -489.861144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.861144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.199191 (E_RNA) where: Base-Base interactions energy: -362.982 where: short stacking energy: -141.556 Base-Backbone interact. energy: -0.050 local terms energy: -142.167189 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: 15.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -508.488305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.488305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.105298 (E_RNA) where: Base-Base interactions energy: -367.738 where: short stacking energy: -140.430 Base-Backbone interact. energy: -0.019 local terms energy: -143.348476 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -475.688551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.688551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.796483 (E_RNA) where: Base-Base interactions energy: -359.646 where: short stacking energy: -140.098 Base-Backbone interact. energy: 1.526 local terms energy: -118.676914 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -486.161487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.161487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.679692 (E_RNA) where: Base-Base interactions energy: -349.942 where: short stacking energy: -130.998 Base-Backbone interact. energy: 2.028 local terms energy: -140.765090 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -584.065473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.065473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.480079 (E_RNA) where: Base-Base interactions energy: -423.706 where: short stacking energy: -161.157 Base-Backbone interact. energy: -0.406 local terms energy: -160.368385 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -607.238523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.238523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.271944 (E_RNA) where: Base-Base interactions energy: -437.986 where: short stacking energy: -168.431 Base-Backbone interact. energy: -0.043 local terms energy: -169.242505 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -48.615 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: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -577.003988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.003988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.099475 (E_RNA) where: Base-Base interactions energy: -429.198 where: short stacking energy: -161.169 Base-Backbone interact. energy: -0.369 local terms energy: -147.531809 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -44.608 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: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -590.286714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.286714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.605011 (E_RNA) where: Base-Base interactions energy: -437.141 where: short stacking energy: -172.580 Base-Backbone interact. energy: -0.001 local terms energy: -153.463553 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -50.058 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: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -525.405340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.405340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.517978 (E_RNA) where: Base-Base interactions energy: -380.633 where: short stacking energy: -141.576 Base-Backbone interact. energy: 1.968 local terms energy: -149.853185 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -39.538 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: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -542.855940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.855940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.999403 (E_RNA) where: Base-Base interactions energy: -409.063 where: short stacking energy: -155.206 Base-Backbone interact. energy: 5.019 local terms energy: -138.955824 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -40.842 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -495.979430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.979430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.877785 (E_RNA) where: Base-Base interactions energy: -380.958 where: short stacking energy: -147.201 Base-Backbone interact. energy: -0.006 local terms energy: -130.913843 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -42.297 Dist. restrs. and SS energy: 15.898 (S_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: 89 Temperature: 1.250000 Total energy: -506.779905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.779905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.737136 (E_RNA) where: Base-Base interactions energy: -364.006 where: short stacking energy: -129.725 Base-Backbone interact. energy: -1.572 local terms energy: -142.159235 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -34.349 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -484.816782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.816782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.271398 (E_RNA) where: Base-Base interactions energy: -362.430 where: short stacking energy: -141.722 Base-Backbone interact. energy: 2.537 local terms energy: -129.281581 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -39.276 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.903 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -482.002128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.002128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.714226 (E_RNA) where: Base-Base interactions energy: -364.831 where: short stacking energy: -125.498 Base-Backbone interact. energy: 2.942 local terms energy: -123.824451 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -618.363155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.363155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.816593 (E_RNA) where: Base-Base interactions energy: -445.299 where: short stacking energy: -172.733 Base-Backbone interact. energy: -0.238 local terms energy: -173.279407 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -36.364 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -52.004 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: 2, replica: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -581.452334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.452334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.722380 (E_RNA) where: Base-Base interactions energy: -420.864 where: short stacking energy: -160.752 Base-Backbone interact. energy: -0.417 local terms energy: -160.441765 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -606.042610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.042610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.199831 (E_RNA) where: Base-Base interactions energy: -438.512 where: short stacking energy: -167.972 Base-Backbone interact. energy: -0.041 local terms energy: -168.249259 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -580.346989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.346989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.415712 (E_RNA) where: Base-Base interactions energy: -424.774 where: short stacking energy: -161.018 Base-Backbone interact. energy: -0.620 local terms energy: -155.022365 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -44.234 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -536.139045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.139045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.796508 (E_RNA) where: Base-Base interactions energy: -396.324 where: short stacking energy: -152.111 Base-Backbone interact. energy: 1.106 local terms energy: -141.577774 where: bonds (distance) C4'-P energy: -32.359 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -37.571 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: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -530.052489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.052489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.627820 (E_RNA) where: Base-Base interactions energy: -392.241 where: short stacking energy: -143.889 Base-Backbone interact. energy: 0.272 local terms energy: -138.658636 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -39.626 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: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -527.005334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.005334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.557174 (E_RNA) where: Base-Base interactions energy: -374.720 where: short stacking energy: -140.871 Base-Backbone interact. energy: -0.756 local terms energy: -152.081478 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -492.663022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.663022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.309326 (E_RNA) where: Base-Base interactions energy: -371.969 where: short stacking energy: -142.253 Base-Backbone interact. energy: -0.008 local terms energy: -134.333154 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -42.372 Dist. restrs. and SS energy: 13.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -491.023900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.023900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.392207 (E_RNA) where: Base-Base interactions energy: -347.652 where: short stacking energy: -128.049 Base-Backbone interact. energy: -0.258 local terms energy: -144.482623 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -487.530828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.530828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.427960 (E_RNA) where: Base-Base interactions energy: -352.592 where: short stacking energy: -133.399 Base-Backbone interact. energy: -0.335 local terms energy: -140.551237 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 4.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -612.681021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.681021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.182709 (E_RNA) where: Base-Base interactions energy: -445.191 where: short stacking energy: -168.608 Base-Backbone interact. energy: -0.001 local terms energy: -167.991154 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -606.608371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.608371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.747435 (E_RNA) where: Base-Base interactions energy: -441.585 where: short stacking energy: -174.085 Base-Backbone interact. energy: -0.000 local terms energy: -165.162175 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -51.911 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: 91 Temperature: 1.000000 Total energy: -575.711109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.711109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.005784 (E_RNA) where: Base-Base interactions energy: -422.623 where: short stacking energy: -157.926 Base-Backbone interact. energy: -0.336 local terms energy: -153.047182 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -45.484 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -576.336503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.336503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.441725 (E_RNA) where: Base-Base interactions energy: -425.584 where: short stacking energy: -158.393 Base-Backbone interact. energy: -0.205 local terms energy: -150.652511 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -43.315 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -549.858033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.858033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.201823 (E_RNA) where: Base-Base interactions energy: -415.966 where: short stacking energy: -155.135 Base-Backbone interact. energy: 3.605 local terms energy: -137.840381 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -41.931 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -544.653676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.653676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.893099 (E_RNA) where: Base-Base interactions energy: -407.112 where: short stacking energy: -149.058 Base-Backbone interact. energy: 1.360 local terms energy: -139.141487 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -41.752 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: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -511.830530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.830530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.632566 (E_RNA) where: Base-Base interactions energy: -380.356 where: short stacking energy: -143.367 Base-Backbone interact. energy: -0.764 local terms energy: -133.512668 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 2.802 (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: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -506.146127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.146127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.258387 (E_RNA) where: Base-Base interactions energy: -371.349 where: short stacking energy: -139.659 Base-Backbone interact. energy: -0.320 local terms energy: -135.589587 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -456.138934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.138934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.174115 (E_RNA) where: Base-Base interactions energy: -345.645 where: short stacking energy: -131.209 Base-Backbone interact. energy: 3.496 local terms energy: -131.025101 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -39.260 Dist. restrs. and SS energy: 17.035 (S_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: 91 Temperature: 1.350000 Total energy: -476.434477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.434477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.979114 (E_RNA) where: Base-Base interactions energy: -360.905 where: short stacking energy: -137.986 Base-Backbone interact. energy: -0.614 local terms energy: -118.840626 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -614.423411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.423411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.448328 (E_RNA) where: Base-Base interactions energy: -445.735 where: short stacking energy: -176.433 Base-Backbone interact. energy: -0.001 local terms energy: -168.712791 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -609.425651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.425651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.584879 (E_RNA) where: Base-Base interactions energy: -442.623 where: short stacking energy: -171.139 Base-Backbone interact. energy: -0.001 local terms energy: -166.960858 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -52.685 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: 92 Temperature: 1.000000 Total energy: -577.213227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.213227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.507715 (E_RNA) where: Base-Base interactions energy: -422.097 where: short stacking energy: -160.250 Base-Backbone interact. energy: -1.126 local terms energy: -154.285331 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -567.899018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.899018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.155120 (E_RNA) where: Base-Base interactions energy: -419.089 where: short stacking energy: -154.827 Base-Backbone interact. energy: -0.182 local terms energy: -148.884272 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -45.711 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: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -541.598584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.598584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.291833 (E_RNA) where: Base-Base interactions energy: -411.279 where: short stacking energy: -153.631 Base-Backbone interact. energy: 2.932 local terms energy: -133.944848 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -540.608609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.608609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.034821 (E_RNA) where: Base-Base interactions energy: -403.396 where: short stacking energy: -152.816 Base-Backbone interact. energy: -0.248 local terms energy: -137.390028 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -41.412 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -534.889385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.889385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.974944 (E_RNA) where: Base-Base interactions energy: -388.224 where: short stacking energy: -143.396 Base-Backbone interact. energy: -0.680 local terms energy: -147.071017 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -504.127960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.127960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.310967 (E_RNA) where: Base-Base interactions energy: -376.489 where: short stacking energy: -142.610 Base-Backbone interact. energy: 0.370 local terms energy: -130.555090 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -36.440 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -489.448782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.448782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.496661 (E_RNA) where: Base-Base interactions energy: -372.241 where: short stacking energy: -142.691 Base-Backbone interact. energy: 1.928 local terms energy: -122.131300 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -433.605512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.605512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.998722 (E_RNA) where: Base-Base interactions energy: -324.035 where: short stacking energy: -118.857 Base-Backbone interact. energy: -0.070 local terms energy: -122.893969 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -31.236 Dist. restrs. and SS energy: 13.393 (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: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -607.741117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.741117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.991415 (E_RNA) where: Base-Base interactions energy: -436.048 where: short stacking energy: -163.891 Base-Backbone interact. energy: -0.001 local terms energy: -171.942000 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -581.155379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.155379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.596589 (E_RNA) where: Base-Base interactions energy: -434.927 where: short stacking energy: -166.086 Base-Backbone interact. energy: -0.690 local terms energy: -145.980091 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -44.377 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -603.656102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.656102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.798193 (E_RNA) where: Base-Base interactions energy: -438.948 where: short stacking energy: -169.699 Base-Backbone interact. energy: -0.000 local terms energy: -164.849372 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -51.474 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: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -563.458939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.458939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.991666 (E_RNA) where: Base-Base interactions energy: -408.659 where: short stacking energy: -154.821 Base-Backbone interact. energy: -0.327 local terms energy: -155.005679 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -46.749 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: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -540.176421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.176421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.833191 (E_RNA) where: Base-Base interactions energy: -394.692 where: short stacking energy: -149.744 Base-Backbone interact. energy: 2.562 local terms energy: -148.703501 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -543.316176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.316176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.478231 (E_RNA) where: Base-Base interactions energy: -403.363 where: short stacking energy: -147.809 Base-Backbone interact. energy: -0.024 local terms energy: -140.090938 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -40.805 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: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -531.053651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.053651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.528523 (E_RNA) where: Base-Base interactions energy: -395.458 where: short stacking energy: -145.482 Base-Backbone interact. energy: -0.284 local terms energy: -135.786394 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -39.393 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: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -505.752996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.752996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.177964 (E_RNA) where: Base-Base interactions energy: -370.009 where: short stacking energy: -135.031 Base-Backbone interact. energy: 1.554 local terms energy: -139.356803 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -503.048577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.048577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.937340 (E_RNA) where: Base-Base interactions energy: -371.934 where: short stacking energy: -143.374 Base-Backbone interact. energy: 0.905 local terms energy: -135.909057 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -487.658988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.658988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.955540 (E_RNA) where: Base-Base interactions energy: -372.965 where: short stacking energy: -144.238 Base-Backbone interact. energy: -0.169 local terms energy: -128.821173 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 14.297 (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: 94 Temperature: 0.900000 Total energy: -615.101490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.101490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.398471 (E_RNA) where: Base-Base interactions energy: -449.173 where: short stacking energy: -172.809 Base-Backbone interact. energy: -0.001 local terms energy: -166.224346 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -580.721922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.721922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.939325 (E_RNA) where: Base-Base interactions energy: -420.399 where: short stacking energy: -159.940 Base-Backbone interact. energy: -0.398 local terms energy: -160.142489 where: bonds (distance) C4'-P energy: -34.916 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -43.649 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: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -600.062215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.062215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.381928 (E_RNA) where: Base-Base interactions energy: -438.337 where: short stacking energy: -169.322 Base-Backbone interact. energy: -0.122 local terms energy: -161.923389 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -565.185253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.185253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.643947 (E_RNA) where: Base-Base interactions energy: -423.665 where: short stacking energy: -163.580 Base-Backbone interact. energy: -0.361 local terms energy: -141.617666 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -45.189 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: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -535.884474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.884474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.091606 (E_RNA) where: Base-Base interactions energy: -409.855 where: short stacking energy: -154.610 Base-Backbone interact. energy: 0.451 local terms energy: -126.687427 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -41.813 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: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -541.739851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.739851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.693811 (E_RNA) where: Base-Base interactions energy: -394.092 where: short stacking energy: -148.229 Base-Backbone interact. energy: -0.254 local terms energy: -148.347130 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -41.595 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -512.404170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.404170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.519824 (E_RNA) where: Base-Base interactions energy: -382.708 where: short stacking energy: -147.382 Base-Backbone interact. energy: 0.789 local terms energy: -132.601190 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -38.469 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: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -515.486983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.486983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.193678 (E_RNA) where: Base-Base interactions energy: -386.815 where: short stacking energy: -143.812 Base-Backbone interact. energy: 0.160 local terms energy: -129.538638 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -473.248684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.248684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.258643 (E_RNA) where: Base-Base interactions energy: -360.974 where: short stacking energy: -139.902 Base-Backbone interact. energy: -0.045 local terms energy: -129.239368 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -41.774 Dist. restrs. and SS energy: 17.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -476.261025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.261025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.591644 (E_RNA) where: Base-Base interactions energy: -375.086 where: short stacking energy: -133.789 Base-Backbone interact. energy: 2.303 local terms energy: -104.809289 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -33.932 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -600.552224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.552224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.655268 (E_RNA) where: Base-Base interactions energy: -446.889 where: short stacking energy: -176.508 Base-Backbone interact. energy: -0.004 local terms energy: -153.763116 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -598.746226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.746226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.084716 (E_RNA) where: Base-Base interactions energy: -443.605 where: short stacking energy: -171.585 Base-Backbone interact. energy: -0.043 local terms energy: -155.436966 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -558.681751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.681751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.795893 (E_RNA) where: Base-Base interactions energy: -418.688 where: short stacking energy: -154.907 Base-Backbone interact. energy: -1.136 local terms energy: -138.971950 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -42.559 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: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -565.021324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.021324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.297743 (E_RNA) where: Base-Base interactions energy: -417.176 where: short stacking energy: -160.959 Base-Backbone interact. energy: -0.185 local terms energy: -147.936954 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -42.767 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: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -565.976840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.976840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.682192 (E_RNA) where: Base-Base interactions energy: -418.454 where: short stacking energy: -159.871 Base-Backbone interact. energy: -0.846 local terms energy: -147.382287 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -44.486 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -540.732805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.732805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.307582 (E_RNA) where: Base-Base interactions energy: -395.561 where: short stacking energy: -144.547 Base-Backbone interact. energy: -0.081 local terms energy: -145.665971 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -41.214 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: 95 Temperature: 1.200000 Total energy: -508.834974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.834974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.349733 (E_RNA) where: Base-Base interactions energy: -377.038 where: short stacking energy: -142.216 Base-Backbone interact. energy: -0.675 local terms energy: -133.636914 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -39.809 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -487.407908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.407908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.890921 (E_RNA) where: Base-Base interactions energy: -361.099 where: short stacking energy: -142.552 Base-Backbone interact. energy: 0.252 local terms energy: -141.044219 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -43.532 Dist. restrs. and SS energy: 14.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -490.160448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.160448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.965919 (E_RNA) where: Base-Base interactions energy: -363.485 where: short stacking energy: -129.276 Base-Backbone interact. energy: 0.992 local terms energy: -133.473285 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 5.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -493.438916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.438916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.676953 (E_RNA) where: Base-Base interactions energy: -360.639 where: short stacking energy: -139.163 Base-Backbone interact. energy: -0.531 local terms energy: -134.506822 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -34.915 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -608.546639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.546639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.046935 (E_RNA) where: Base-Base interactions energy: -446.618 where: short stacking energy: -173.998 Base-Backbone interact. energy: -0.000 local terms energy: -162.428041 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -602.556029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.556029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.715584 (E_RNA) where: Base-Base interactions energy: -435.341 where: short stacking energy: -171.775 Base-Backbone interact. energy: -0.001 local terms energy: -167.373768 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -36.668 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -51.849 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: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -571.000362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.000362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.315530 (E_RNA) where: Base-Base interactions energy: -414.403 where: short stacking energy: -155.383 Base-Backbone interact. energy: -1.954 local terms energy: -154.958167 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -45.207 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: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -545.653901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.653901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.170313 (E_RNA) where: Base-Base interactions energy: -411.549 where: short stacking energy: -156.052 Base-Backbone interact. energy: 1.580 local terms energy: -136.200453 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -565.985372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.985372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.105578 (E_RNA) where: Base-Base interactions energy: -419.847 where: short stacking energy: -159.957 Base-Backbone interact. energy: -0.221 local terms energy: -146.037608 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -41.855 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: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -551.223948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.223948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.443741 (E_RNA) where: Base-Base interactions energy: -413.975 where: short stacking energy: -154.673 Base-Backbone interact. energy: 2.290 local terms energy: -139.759141 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -44.228 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: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -507.445072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.445072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.063412 (E_RNA) where: Base-Base interactions energy: -378.112 where: short stacking energy: -149.597 Base-Backbone interact. energy: -0.064 local terms energy: -145.887317 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 16.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -506.913825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.913825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.443172 (E_RNA) where: Base-Base interactions energy: -376.244 where: short stacking energy: -146.081 Base-Backbone interact. energy: 1.135 local terms energy: -133.334306 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -507.840622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.840622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.941523 (E_RNA) where: Base-Base interactions energy: -376.152 where: short stacking energy: -135.252 Base-Backbone interact. energy: 2.651 local terms energy: -135.441035 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -39.029 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: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -487.752990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.752990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.345555 (E_RNA) where: Base-Base interactions energy: -370.721 where: short stacking energy: -133.800 Base-Backbone interact. energy: 1.232 local terms energy: -118.856598 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -36.291 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: 1, replica: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -606.809672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.809672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.118685 (E_RNA) where: Base-Base interactions energy: -443.799 where: short stacking energy: -172.754 Base-Backbone interact. energy: -0.012 local terms energy: -163.307459 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -575.764481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.764481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.853980 (E_RNA) where: Base-Base interactions energy: -431.103 where: short stacking energy: -162.916 Base-Backbone interact. energy: -0.468 local terms energy: -144.282737 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -44.473 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -594.327688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.327688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.739465 (E_RNA) where: Base-Base interactions energy: -439.248 where: short stacking energy: -169.635 Base-Backbone interact. energy: -0.005 local terms energy: -155.486504 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -48.801 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: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -575.924489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.924489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.336878 (E_RNA) where: Base-Base interactions energy: -419.378 where: short stacking energy: -157.778 Base-Backbone interact. energy: -0.004 local terms energy: -156.955564 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -558.946609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.946609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.055193 (E_RNA) where: Base-Base interactions energy: -422.782 where: short stacking energy: -161.474 Base-Backbone interact. energy: -0.055 local terms energy: -136.217748 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -42.478 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -539.637327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.637327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.832819 (E_RNA) where: Base-Base interactions energy: -407.176 where: short stacking energy: -153.687 Base-Backbone interact. energy: -0.260 local terms energy: -132.396319 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -38.990 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: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -508.860031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.860031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.469188 (E_RNA) where: Base-Base interactions energy: -382.171 where: short stacking energy: -145.145 Base-Backbone interact. energy: -0.028 local terms energy: -142.270138 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -46.314 Dist. restrs. and SS energy: 15.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -513.886724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.886724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.348739 (E_RNA) where: Base-Base interactions energy: -382.381 where: short stacking energy: -140.315 Base-Backbone interact. energy: 1.172 local terms energy: -133.139785 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -39.643 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -483.157467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.157467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.051266 (E_RNA) where: Base-Base interactions energy: -358.993 where: short stacking energy: -140.134 Base-Backbone interact. energy: 4.262 local terms energy: -133.319494 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -40.339 Dist. restrs. and SS energy: 4.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -483.562829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.562829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.879975 (E_RNA) where: Base-Base interactions energy: -370.019 where: short stacking energy: -137.845 Base-Backbone interact. energy: 0.396 local terms energy: -115.257125 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -36.161 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -581.508927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.508927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.809391 (E_RNA) where: Base-Base interactions energy: -430.499 where: short stacking energy: -164.389 Base-Backbone interact. energy: -0.245 local terms energy: -151.065490 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -42.080 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -607.769608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.769608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.838574 (E_RNA) where: Base-Base interactions energy: -443.548 where: short stacking energy: -175.056 Base-Backbone interact. energy: -0.240 local terms energy: -165.454516 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -576.950818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.950818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.401143 (E_RNA) where: Base-Base interactions energy: -425.065 where: short stacking energy: -163.522 Base-Backbone interact. energy: -0.027 local terms energy: -152.308836 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -590.825618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.825618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.275246 (E_RNA) where: Base-Base interactions energy: -433.494 where: short stacking energy: -166.292 Base-Backbone interact. energy: -0.001 local terms energy: -157.780142 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -550.685738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.685738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.394407 (E_RNA) where: Base-Base interactions energy: -408.074 where: short stacking energy: -151.327 Base-Backbone interact. energy: -0.277 local terms energy: -143.569188 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -43.705 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -548.618946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.618946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.165598 (E_RNA) where: Base-Base interactions energy: -399.920 where: short stacking energy: -153.648 Base-Backbone interact. energy: -0.171 local terms energy: -149.075304 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -42.057 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: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -502.304814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.304814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.227068 (E_RNA) where: Base-Base interactions energy: -373.423 where: short stacking energy: -133.175 Base-Backbone interact. energy: -0.111 local terms energy: -129.692749 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -502.590664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.590664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.692467 (E_RNA) where: Base-Base interactions energy: -386.872 where: short stacking energy: -141.610 Base-Backbone interact. energy: -0.037 local terms energy: -137.783665 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -41.384 Dist. restrs. and SS energy: 22.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -518.553126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.553126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.451681 (E_RNA) where: Base-Base interactions energy: -380.628 where: short stacking energy: -142.985 Base-Backbone interact. energy: -0.489 local terms energy: -138.410333 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -41.636 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -489.809800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.809800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.308524 (E_RNA) where: Base-Base interactions energy: -375.991 where: short stacking energy: -136.004 Base-Backbone interact. energy: -0.599 local terms energy: -113.719086 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -12.996 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -36.108 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: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -580.713052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.713052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.796946 (E_RNA) where: Base-Base interactions energy: -427.396 where: short stacking energy: -161.327 Base-Backbone interact. energy: -1.330 local terms energy: -154.619152 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -45.195 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.548 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -584.745691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.745691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.901298 (E_RNA) where: Base-Base interactions energy: -427.750 where: short stacking energy: -164.273 Base-Backbone interact. energy: -0.606 local terms energy: -156.545633 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -592.684734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.684734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.817340 (E_RNA) where: Base-Base interactions energy: -438.376 where: short stacking energy: -172.126 Base-Backbone interact. energy: -0.251 local terms energy: -154.190314 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -48.193 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: 99 Temperature: 1.050000 Total energy: -580.799010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.799010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.934243 (E_RNA) where: Base-Base interactions energy: -426.880 where: short stacking energy: -160.321 Base-Backbone interact. energy: -0.001 local terms energy: -154.053216 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -542.422926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.422926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.779299 (E_RNA) where: Base-Base interactions energy: -396.829 where: short stacking energy: -149.243 Base-Backbone interact. energy: 0.780 local terms energy: -146.951661 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -43.151 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -510.764416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.764416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.641375 (E_RNA) where: Base-Base interactions energy: -378.967 where: short stacking energy: -138.558 Base-Backbone interact. energy: -0.087 local terms energy: -136.715686 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -39.583 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -541.510645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.510645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.695284 (E_RNA) where: Base-Base interactions energy: -404.263 where: short stacking energy: -146.671 Base-Backbone interact. energy: 0.023 local terms energy: -137.454828 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -43.759 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -496.987782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.987782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.193841 (E_RNA) where: Base-Base interactions energy: -365.584 where: short stacking energy: -134.422 Base-Backbone interact. energy: -0.911 local terms energy: -132.698657 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -38.665 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -503.392124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.392124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.145989 (E_RNA) where: Base-Base interactions energy: -381.350 where: short stacking energy: -142.956 Base-Backbone interact. energy: -0.104 local terms energy: -140.691452 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -43.238 Dist. restrs. and SS energy: 18.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -484.239119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.239119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.195559 (E_RNA) where: Base-Base interactions energy: -373.167 where: short stacking energy: -145.881 Base-Backbone interact. energy: 1.155 local terms energy: -116.183837 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 3.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -589.060465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.060465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.335593 (E_RNA) where: Base-Base interactions energy: -434.038 where: short stacking energy: -164.383 Base-Backbone interact. energy: -0.301 local terms energy: -154.997089 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -50.871 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: 100 Temperature: 0.950000 Total energy: -571.490312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.490312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.946092 (E_RNA) where: Base-Base interactions energy: -420.143 where: short stacking energy: -159.538 Base-Backbone interact. energy: -0.644 local terms energy: -151.159250 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -594.886214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.886214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.968046 (E_RNA) where: Base-Base interactions energy: -438.404 where: short stacking energy: -169.374 Base-Backbone interact. energy: -0.003 local terms energy: -156.560478 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -52.108 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: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -587.268025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.268025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.327710 (E_RNA) where: Base-Base interactions energy: -441.104 where: short stacking energy: -170.324 Base-Backbone interact. energy: -0.001 local terms energy: -146.222399 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -516.876439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.876439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.835206 (E_RNA) where: Base-Base interactions energy: -381.401 where: short stacking energy: -145.182 Base-Backbone interact. energy: 1.357 local terms energy: -137.790733 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -37.356 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: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -543.318181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.318181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.625166 (E_RNA) where: Base-Base interactions energy: -409.150 where: short stacking energy: -151.787 Base-Backbone interact. energy: -0.138 local terms energy: -134.336781 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -42.727 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -508.318785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.318785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.979522 (E_RNA) where: Base-Base interactions energy: -378.450 where: short stacking energy: -138.482 Base-Backbone interact. energy: 1.188 local terms energy: -131.717509 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -533.370112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.370112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.078466 (E_RNA) where: Base-Base interactions energy: -402.843 where: short stacking energy: -147.737 Base-Backbone interact. energy: -0.029 local terms energy: -131.206377 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -42.383 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -499.332092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.332092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.868262 (E_RNA) where: Base-Base interactions energy: -363.899 where: short stacking energy: -138.090 Base-Backbone interact. energy: -0.591 local terms energy: -136.378466 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -485.135221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.135221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.657676 (E_RNA) where: Base-Base interactions energy: -372.371 where: short stacking energy: -143.935 Base-Backbone interact. energy: -0.001 local terms energy: -134.253909 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -45.284 Dist. restrs. and SS energy: 17.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.969 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -601.341086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.341086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.514817 (E_RNA) where: Base-Base interactions energy: -437.486 where: short stacking energy: -167.642 Base-Backbone interact. energy: -0.043 local terms energy: -163.985227 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -594.603650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.603650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.652682 (E_RNA) where: Base-Base interactions energy: -432.217 where: short stacking energy: -167.217 Base-Backbone interact. energy: -0.010 local terms energy: -162.425709 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -571.448278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.448278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.602342 (E_RNA) where: Base-Base interactions energy: -429.418 where: short stacking energy: -161.197 Base-Backbone interact. energy: -0.421 local terms energy: -141.763610 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -590.734142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.734142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.012709 (E_RNA) where: Base-Base interactions energy: -426.312 where: short stacking energy: -168.589 Base-Backbone interact. energy: -0.003 local terms energy: -164.697861 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -51.677 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: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -523.851787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.851787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.139816 (E_RNA) where: Base-Base interactions energy: -384.261 where: short stacking energy: -143.881 Base-Backbone interact. energy: -0.104 local terms energy: -140.775048 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -39.889 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -539.083723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.083723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.401965 (E_RNA) where: Base-Base interactions energy: -397.426 where: short stacking energy: -152.624 Base-Backbone interact. energy: 0.880 local terms energy: -142.855654 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -43.361 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -513.499331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.499331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.217492 (E_RNA) where: Base-Base interactions energy: -378.999 where: short stacking energy: -132.118 Base-Backbone interact. energy: 2.770 local terms energy: -137.988084 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -36.140 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: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -497.521622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.521622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.836884 (E_RNA) where: Base-Base interactions energy: -377.541 where: short stacking energy: -137.303 Base-Backbone interact. energy: -1.130 local terms energy: -119.165369 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -37.134 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -535.102795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.102795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.015286 (E_RNA) where: Base-Base interactions energy: -404.893 where: short stacking energy: -149.611 Base-Backbone interact. energy: -0.128 local terms energy: -130.993777 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -12.265 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -478.306999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.306999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.263034 (E_RNA) where: Base-Base interactions energy: -372.483 where: short stacking energy: -143.809 Base-Backbone interact. energy: -0.006 local terms energy: -123.774836 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -43.724 Dist. restrs. and SS energy: 17.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -612.835832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.835832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.881327 (E_RNA) where: Base-Base interactions energy: -446.303 where: short stacking energy: -176.529 Base-Backbone interact. energy: -0.001 local terms energy: -166.576957 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -588.035827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.035827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.110461 (E_RNA) where: Base-Base interactions energy: -434.817 where: short stacking energy: -168.333 Base-Backbone interact. energy: 1.102 local terms energy: -154.395362 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -600.405968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.405968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.545955 (E_RNA) where: Base-Base interactions energy: -435.768 where: short stacking energy: -165.876 Base-Backbone interact. energy: -0.003 local terms energy: -164.775220 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -565.688277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.688277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.837359 (E_RNA) where: Base-Base interactions energy: -407.688 where: short stacking energy: -149.449 Base-Backbone interact. energy: -0.951 local terms energy: -157.405755 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -46.450 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -556.357612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.357612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.630096 (E_RNA) where: Base-Base interactions energy: -415.984 where: short stacking energy: -158.278 Base-Backbone interact. energy: 5.644 local terms energy: -146.289919 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -40.703 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: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -517.488388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.488388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.302838 (E_RNA) where: Base-Base interactions energy: -383.201 where: short stacking energy: -139.971 Base-Backbone interact. energy: -0.149 local terms energy: -134.953071 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -515.792519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.792519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.651798 (E_RNA) where: Base-Base interactions energy: -375.290 where: short stacking energy: -139.261 Base-Backbone interact. energy: 1.527 local terms energy: -143.888813 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -37.675 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: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -504.351985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.351985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.325325 (E_RNA) where: Base-Base interactions energy: -380.641 where: short stacking energy: -144.399 Base-Backbone interact. energy: -0.885 local terms energy: -123.799009 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -7.966 tors. eta vs tors. theta energy: -40.153 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: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -524.346016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.346016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.143588 (E_RNA) where: Base-Base interactions energy: -383.936 where: short stacking energy: -141.873 Base-Backbone interact. energy: -0.306 local terms energy: -140.901557 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -43.778 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -466.004514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.004514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.926296 (E_RNA) where: Base-Base interactions energy: -359.310 where: short stacking energy: -139.620 Base-Backbone interact. energy: -0.125 local terms energy: -130.491560 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: 23.922 (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: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -608.271879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.271879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.316329 (E_RNA) where: Base-Base interactions energy: -442.471 where: short stacking energy: -171.181 Base-Backbone interact. energy: -0.001 local terms energy: -165.844945 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -33.544 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -603.043484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.043484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.159739 (E_RNA) where: Base-Base interactions energy: -431.533 where: short stacking energy: -164.102 Base-Backbone interact. energy: -0.000 local terms energy: -171.626461 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -51.678 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: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -585.242206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.242206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.174488 (E_RNA) where: Base-Base interactions energy: -430.303 where: short stacking energy: -170.443 Base-Backbone interact. energy: -0.003 local terms energy: -155.869149 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -50.824 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: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -561.474929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.474929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.288473 (E_RNA) where: Base-Base interactions energy: -410.354 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.098 local terms energy: -151.836223 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -42.567 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -552.708702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.708702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.937315 (E_RNA) where: Base-Base interactions energy: -415.750 where: short stacking energy: -151.161 Base-Backbone interact. energy: -0.425 local terms energy: -138.531515 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -44.286 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.769 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -524.829653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.829653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.544443 (E_RNA) where: Base-Base interactions energy: -394.151 where: short stacking energy: -146.063 Base-Backbone interact. energy: -0.463 local terms energy: -130.930051 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -40.752 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: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -492.639245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.639245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.729211 (E_RNA) where: Base-Base interactions energy: -357.572 where: short stacking energy: -130.980 Base-Backbone interact. energy: 1.114 local terms energy: -139.270948 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -38.600 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: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -511.663622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.663622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.064453 (E_RNA) where: Base-Base interactions energy: -387.335 where: short stacking energy: -144.106 Base-Backbone interact. energy: 0.628 local terms energy: -125.357248 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -36.872 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: 103 Temperature: 1.300000 Total energy: -522.886633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.886633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.530305 (E_RNA) where: Base-Base interactions energy: -396.673 where: short stacking energy: -142.528 Base-Backbone interact. energy: -0.008 local terms energy: -126.849051 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -39.788 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: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -481.046781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.046781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.360930 (E_RNA) where: Base-Base interactions energy: -370.718 where: short stacking energy: -135.946 Base-Backbone interact. energy: -0.030 local terms energy: -128.503025 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: -44.358 Dist. restrs. and SS energy: 17.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -611.534525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.534525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.781693 (E_RNA) where: Base-Base interactions energy: -448.941 where: short stacking energy: -173.113 Base-Backbone interact. energy: -0.003 local terms energy: -162.837336 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -593.327296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.327296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.486726 (E_RNA) where: Base-Base interactions energy: -427.639 where: short stacking energy: -162.707 Base-Backbone interact. energy: -0.003 local terms energy: -165.844260 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -574.301483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.301483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.595950 (E_RNA) where: Base-Base interactions energy: -422.616 where: short stacking energy: -160.593 Base-Backbone interact. energy: -0.083 local terms energy: -151.896424 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -43.488 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -587.366369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.366369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.474305 (E_RNA) where: Base-Base interactions energy: -429.838 where: short stacking energy: -164.678 Base-Backbone interact. energy: -0.003 local terms energy: -157.633801 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -549.724995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.724995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.912199 (E_RNA) where: Base-Base interactions energy: -403.625 where: short stacking energy: -153.479 Base-Backbone interact. energy: -0.916 local terms energy: -145.370974 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -35.249 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -43.375 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: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -525.825546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.825546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.525900 (E_RNA) where: Base-Base interactions energy: -398.582 where: short stacking energy: -151.535 Base-Backbone interact. energy: -0.559 local terms energy: -127.384738 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -524.577790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.577790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.573748 (E_RNA) where: Base-Base interactions energy: -390.666 where: short stacking energy: -140.075 Base-Backbone interact. energy: -0.134 local terms energy: -134.774313 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -524.564598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.564598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.683584 (E_RNA) where: Base-Base interactions energy: -392.643 where: short stacking energy: -144.103 Base-Backbone interact. energy: -0.460 local terms energy: -131.581129 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -36.080 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -483.920709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.920709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.443698 (E_RNA) where: Base-Base interactions energy: -367.718 where: short stacking energy: -143.207 Base-Backbone interact. energy: 0.341 local terms energy: -139.534142 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 21.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -467.763515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.763515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.128127 (E_RNA) where: Base-Base interactions energy: -344.946 where: short stacking energy: -129.175 Base-Backbone interact. energy: 1.261 local terms energy: -131.443236 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 7.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -613.062175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.062175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.255630 (E_RNA) where: Base-Base interactions energy: -445.651 where: short stacking energy: -174.065 Base-Backbone interact. energy: -0.042 local terms energy: -167.562080 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -50.961 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: 105 Temperature: 0.950000 Total energy: -594.726753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.726753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.910366 (E_RNA) where: Base-Base interactions energy: -437.177 where: short stacking energy: -169.859 Base-Backbone interact. energy: -0.001 local terms energy: -157.731951 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -568.424783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.424783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.986829 (E_RNA) where: Base-Base interactions energy: -421.789 where: short stacking energy: -161.337 Base-Backbone interact. energy: 0.165 local terms energy: -147.363479 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -43.766 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: 4, replica: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -579.679845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.679845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.044553 (E_RNA) where: Base-Base interactions energy: -424.959 where: short stacking energy: -162.077 Base-Backbone interact. energy: 3.894 local terms energy: -158.978835 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -554.105579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.105579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.615982 (E_RNA) where: Base-Base interactions energy: -409.053 where: short stacking energy: -154.415 Base-Backbone interact. energy: 0.185 local terms energy: -145.747960 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -522.853336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.853336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.263056 (E_RNA) where: Base-Base interactions energy: -388.819 where: short stacking energy: -145.104 Base-Backbone interact. energy: -0.265 local terms energy: -137.736910 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -37.471 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.557 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -504.414996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.414996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.683131 (E_RNA) where: Base-Base interactions energy: -379.313 where: short stacking energy: -136.053 Base-Backbone interact. energy: 1.147 local terms energy: -126.517263 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -520.267394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.267394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.418629 (E_RNA) where: Base-Base interactions energy: -389.575 where: short stacking energy: -137.718 Base-Backbone interact. energy: 1.201 local terms energy: -133.044524 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -473.537289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.537289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.459775 (E_RNA) where: Base-Base interactions energy: -371.238 where: short stacking energy: -140.664 Base-Backbone interact. energy: -0.209 local terms energy: -124.012612 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -43.120 Dist. restrs. and SS energy: 21.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -513.936849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.936849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.264141 (E_RNA) where: Base-Base interactions energy: -383.342 where: short stacking energy: -145.551 Base-Backbone interact. energy: -0.000 local terms energy: -134.921667 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: 4.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -614.501164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.501164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.712658 (E_RNA) where: Base-Base interactions energy: -443.162 where: short stacking energy: -174.260 Base-Backbone interact. energy: -0.157 local terms energy: -171.393795 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -52.486 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: 106 Temperature: 0.950000 Total energy: -592.064285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.064285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.207693 (E_RNA) where: Base-Base interactions energy: -436.601 where: short stacking energy: -172.420 Base-Backbone interact. energy: -0.001 local terms energy: -155.673169 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -593.873099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.873099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.060974 (E_RNA) where: Base-Base interactions energy: -433.586 where: short stacking energy: -167.225 Base-Backbone interact. energy: -0.027 local terms energy: -160.447864 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -50.180 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: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -569.938516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.938516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.972995 (E_RNA) where: Base-Base interactions energy: -418.566 where: short stacking energy: -154.779 Base-Backbone interact. energy: -0.262 local terms energy: -151.145459 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -530.685469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.685469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.090450 (E_RNA) where: Base-Base interactions energy: -388.919 where: short stacking energy: -146.512 Base-Backbone interact. energy: -0.016 local terms energy: -142.679331 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -563.826881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.826881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.437290 (E_RNA) where: Base-Base interactions energy: -410.958 where: short stacking energy: -159.712 Base-Backbone interact. energy: -1.079 local terms energy: -152.400225 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -46.256 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: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -531.821964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.821964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.136421 (E_RNA) where: Base-Base interactions energy: -400.766 where: short stacking energy: -142.289 Base-Backbone interact. energy: 1.056 local terms energy: -132.427206 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -40.525 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: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -500.519302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.519302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.242746 (E_RNA) where: Base-Base interactions energy: -372.220 where: short stacking energy: -138.261 Base-Backbone interact. energy: 3.074 local terms energy: -134.096857 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -562.056652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.056652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.267982 (E_RNA) where: Base-Base interactions energy: -427.097 where: short stacking energy: -162.399 Base-Backbone interact. energy: -0.004 local terms energy: -135.166918 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -46.358 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: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -477.521035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.521035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.272802 (E_RNA) where: Base-Base interactions energy: -366.304 where: short stacking energy: -139.937 Base-Backbone interact. energy: 0.907 local terms energy: -135.876678 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: 23.752 (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: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -609.903209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.903209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.085887 (E_RNA) where: Base-Base interactions energy: -440.778 where: short stacking energy: -173.560 Base-Backbone interact. energy: -0.001 local terms energy: -169.306974 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -51.800 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: 107 Temperature: 0.950000 Total energy: -607.698234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.698234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.843517 (E_RNA) where: Base-Base interactions energy: -445.768 where: short stacking energy: -170.267 Base-Backbone interact. energy: -0.002 local terms energy: -162.073970 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -590.916206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.916206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.085236 (E_RNA) where: Base-Base interactions energy: -438.603 where: short stacking energy: -170.775 Base-Backbone interact. energy: -0.030 local terms energy: -152.663506 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -554.796010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.796010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.061217 (E_RNA) where: Base-Base interactions energy: -413.808 where: short stacking energy: -154.829 Base-Backbone interact. energy: 1.483 local terms energy: -142.813169 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 0.265 (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: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -556.793312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.793312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.958493 (E_RNA) where: Base-Base interactions energy: -409.911 where: short stacking energy: -150.850 Base-Backbone interact. energy: -0.167 local terms energy: -146.880445 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -554.801621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.801621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.009594 (E_RNA) where: Base-Base interactions energy: -411.248 where: short stacking energy: -152.425 Base-Backbone interact. energy: -0.046 local terms energy: -143.715411 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -44.117 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: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -553.459993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.459993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.814469 (E_RNA) where: Base-Base interactions energy: -411.871 where: short stacking energy: -160.708 Base-Backbone interact. energy: -0.369 local terms energy: -141.574668 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -43.914 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: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -573.566964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.566964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.849278 (E_RNA) where: Base-Base interactions energy: -420.698 where: short stacking energy: -164.914 Base-Backbone interact. energy: -0.000 local terms energy: -153.151052 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -50.449 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: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -505.066122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.066122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.550238 (E_RNA) where: Base-Base interactions energy: -374.981 where: short stacking energy: -138.261 Base-Backbone interact. energy: 0.269 local terms energy: -130.837725 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -35.086 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: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -485.073312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.073312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.476038 (E_RNA) where: Base-Base interactions energy: -376.850 where: short stacking energy: -142.861 Base-Backbone interact. energy: -0.016 local terms energy: -132.610487 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -45.718 Dist. restrs. and SS energy: 24.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -607.734801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.734801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.894588 (E_RNA) where: Base-Base interactions energy: -447.686 where: short stacking energy: -173.389 Base-Backbone interact. energy: -0.001 local terms energy: -160.207091 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -51.204 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: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -612.087981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.087981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.339073 (E_RNA) where: Base-Base interactions energy: -448.655 where: short stacking energy: -176.748 Base-Backbone interact. energy: -0.001 local terms energy: -163.682988 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -555.182774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.182774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.331269 (E_RNA) where: Base-Base interactions energy: -406.289 where: short stacking energy: -148.741 Base-Backbone interact. energy: -0.190 local terms energy: -150.552339 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -39.354 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.700 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -586.923039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.923039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.179921 (E_RNA) where: Base-Base interactions energy: -422.332 where: short stacking energy: -160.367 Base-Backbone interact. energy: -0.002 local terms energy: -164.845875 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -50.818 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: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -557.225073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.225073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.074363 (E_RNA) where: Base-Base interactions energy: -405.553 where: short stacking energy: -156.633 Base-Backbone interact. energy: -0.027 local terms energy: -152.494280 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -548.946060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.946060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.059783 (E_RNA) where: Base-Base interactions energy: -411.595 where: short stacking energy: -153.408 Base-Backbone interact. energy: -0.085 local terms energy: -137.379839 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -40.707 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -574.979085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.979085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.081039 (E_RNA) where: Base-Base interactions energy: -425.234 where: short stacking energy: -158.980 Base-Backbone interact. energy: -0.005 local terms energy: -149.842228 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -543.571824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.571824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.135815 (E_RNA) where: Base-Base interactions energy: -409.901 where: short stacking energy: -155.086 Base-Backbone interact. energy: -0.640 local terms energy: -133.594520 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -43.673 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -513.431383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.431383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.576650 (E_RNA) where: Base-Base interactions energy: -377.537 where: short stacking energy: -138.219 Base-Backbone interact. energy: 0.759 local terms energy: -137.798371 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -41.390 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -461.190868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.190868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.231927 (E_RNA) where: Base-Base interactions energy: -354.446 where: short stacking energy: -138.598 Base-Backbone interact. energy: -0.150 local terms energy: -131.636012 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -44.678 Dist. restrs. and SS energy: 25.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -614.525444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.525444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.618085 (E_RNA) where: Base-Base interactions energy: -449.987 where: short stacking energy: -175.894 Base-Backbone interact. energy: -0.290 local terms energy: -164.340960 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -52.062 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -603.420768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.420768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.553211 (E_RNA) where: Base-Base interactions energy: -432.727 where: short stacking energy: -166.260 Base-Backbone interact. energy: -0.001 local terms energy: -170.825533 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -546.890708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.890708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.127734 (E_RNA) where: Base-Base interactions energy: -408.678 where: short stacking energy: -150.709 Base-Backbone interact. energy: 0.703 local terms energy: -139.436417 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -39.166 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -601.228382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.228382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.554389 (E_RNA) where: Base-Base interactions energy: -431.899 where: short stacking energy: -168.199 Base-Backbone interact. energy: -0.005 local terms energy: -169.650263 where: bonds (distance) C4'-P energy: -31.565 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -50.547 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: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -556.891441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.891441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.113436 (E_RNA) where: Base-Base interactions energy: -414.253 where: short stacking energy: -159.241 Base-Backbone interact. energy: 0.524 local terms energy: -143.384664 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -39.907 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: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -582.269447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.269447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.810197 (E_RNA) where: Base-Base interactions energy: -417.573 where: short stacking energy: -161.587 Base-Backbone interact. energy: -0.002 local terms energy: -165.234895 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -563.955296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.955296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.449604 (E_RNA) where: Base-Base interactions energy: -414.005 where: short stacking energy: -160.647 Base-Backbone interact. energy: 0.569 local terms energy: -151.013729 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -545.091476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.091476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.409183 (E_RNA) where: Base-Base interactions energy: -407.907 where: short stacking energy: -161.601 Base-Backbone interact. energy: 0.912 local terms energy: -138.414580 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -45.147 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: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -496.783320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.783320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.153237 (E_RNA) where: Base-Base interactions energy: -369.138 where: short stacking energy: -142.051 Base-Backbone interact. energy: 1.213 local terms energy: -130.227445 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -41.766 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: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -480.929737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.929737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.708020 (E_RNA) where: Base-Base interactions energy: -378.158 where: short stacking energy: -153.608 Base-Backbone interact. energy: 1.741 local terms energy: -129.291244 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 24.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -606.621449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.621449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.754190 (E_RNA) where: Base-Base interactions energy: -448.939 where: short stacking energy: -169.675 Base-Backbone interact. energy: -0.000 local terms energy: -157.814541 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -602.656120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.656120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.860276 (E_RNA) where: Base-Base interactions energy: -437.363 where: short stacking energy: -171.470 Base-Backbone interact. energy: -0.171 local terms energy: -165.326915 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -49.242 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: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -598.975216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.975216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.310373 (E_RNA) where: Base-Base interactions energy: -442.700 where: short stacking energy: -174.246 Base-Backbone interact. energy: -0.020 local terms energy: -156.590938 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -539.448277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.448277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.589800 (E_RNA) where: Base-Base interactions energy: -414.637 where: short stacking energy: -152.403 Base-Backbone interact. energy: 0.411 local terms energy: -125.363421 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -41.034 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: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -588.548301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.548301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.913629 (E_RNA) where: Base-Base interactions energy: -428.964 where: short stacking energy: -165.191 Base-Backbone interact. energy: -0.159 local terms energy: -159.790184 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -50.435 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: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -552.330485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.330485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.883205 (E_RNA) where: Base-Base interactions energy: -406.815 where: short stacking energy: -152.779 Base-Backbone interact. energy: -0.034 local terms energy: -146.034326 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -42.422 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -563.388755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.388755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.507968 (E_RNA) where: Base-Base interactions energy: -407.351 where: short stacking energy: -152.393 Base-Backbone interact. energy: -0.156 local terms energy: -156.276392 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -543.895436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.895436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.273249 (E_RNA) where: Base-Base interactions energy: -399.275 where: short stacking energy: -149.255 Base-Backbone interact. energy: -0.278 local terms energy: -144.720805 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -45.161 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: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -474.496921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.496921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.315192 (E_RNA) where: Base-Base interactions energy: -375.192 where: short stacking energy: -149.959 Base-Backbone interact. energy: 0.676 local terms energy: -127.800015 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: 27.818 (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: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -500.267198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.267198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.739777 (E_RNA) where: Base-Base interactions energy: -381.613 where: short stacking energy: -142.741 Base-Backbone interact. energy: -0.648 local terms energy: -118.478852 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -38.751 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: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -606.651063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.651063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.709879 (E_RNA) where: Base-Base interactions energy: -437.818 where: short stacking energy: -170.781 Base-Backbone interact. energy: -0.002 local terms energy: -168.888937 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -50.797 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: 111 Temperature: 0.950000 Total energy: -609.004735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.004735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.150955 (E_RNA) where: Base-Base interactions energy: -444.215 where: short stacking energy: -176.785 Base-Backbone interact. energy: -0.007 local terms energy: -164.928857 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -50.512 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: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -593.153986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.153986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.305975 (E_RNA) where: Base-Base interactions energy: -424.177 where: short stacking energy: -164.445 Base-Backbone interact. energy: -0.002 local terms energy: -169.127850 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -592.816408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.816408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.948527 (E_RNA) where: Base-Base interactions energy: -433.067 where: short stacking energy: -165.026 Base-Backbone interact. energy: -0.041 local terms energy: -159.840430 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -532.637155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.637155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.902863 (E_RNA) where: Base-Base interactions energy: -393.699 where: short stacking energy: -145.364 Base-Backbone interact. energy: -1.670 local terms energy: -137.534265 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -39.866 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: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -579.443074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.443074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.724524 (E_RNA) where: Base-Base interactions energy: -421.077 where: short stacking energy: -162.241 Base-Backbone interact. energy: -0.290 local terms energy: -158.358153 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -536.080940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.080940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.596057 (E_RNA) where: Base-Base interactions energy: -406.018 where: short stacking energy: -151.305 Base-Backbone interact. energy: -0.109 local terms energy: -130.469685 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -40.746 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: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -540.842444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.842444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.058676 (E_RNA) where: Base-Base interactions energy: -406.658 where: short stacking energy: -148.174 Base-Backbone interact. energy: -0.104 local terms energy: -134.296646 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -45.237 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -483.044844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.044844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.709774 (E_RNA) where: Base-Base interactions energy: -378.198 where: short stacking energy: -149.899 Base-Backbone interact. energy: -0.153 local terms energy: -132.359122 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 27.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -484.052776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.052776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.385325 (E_RNA) where: Base-Base interactions energy: -358.763 where: short stacking energy: -132.958 Base-Backbone interact. energy: 1.492 local terms energy: -133.499194 where: bonds (distance) C4'-P energy: -12.090 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -40.981 Dist. restrs. and SS energy: 6.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -613.189573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.189573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.559758 (E_RNA) where: Base-Base interactions energy: -445.659 where: short stacking energy: -174.348 Base-Backbone interact. energy: -0.042 local terms energy: -167.858217 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -49.529 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: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -596.454166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.454166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.728115 (E_RNA) where: Base-Base interactions energy: -439.959 where: short stacking energy: -171.713 Base-Backbone interact. energy: -0.243 local terms energy: -156.526250 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -49.043 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: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -596.611803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.611803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.921178 (E_RNA) where: Base-Base interactions energy: -439.197 where: short stacking energy: -172.836 Base-Backbone interact. energy: -0.577 local terms energy: -157.147024 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -47.666 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: 112 Temperature: 1.050000 Total energy: -585.936212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.936212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.145611 (E_RNA) where: Base-Base interactions energy: -424.081 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.045 local terms energy: -162.019789 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -51.414 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: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -584.227154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.227154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.267301 (E_RNA) where: Base-Base interactions energy: -426.338 where: short stacking energy: -169.058 Base-Backbone interact. energy: -0.002 local terms energy: -157.927202 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -536.329602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.329602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.012840 (E_RNA) where: Base-Base interactions energy: -398.013 where: short stacking energy: -149.739 Base-Backbone interact. energy: -0.699 local terms energy: -138.300294 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -38.571 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: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -544.289250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.289250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.724668 (E_RNA) where: Base-Base interactions energy: -404.404 where: short stacking energy: -156.224 Base-Backbone interact. energy: 0.006 local terms energy: -140.326616 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -40.906 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: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -546.355034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.355034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.799509 (E_RNA) where: Base-Base interactions energy: -401.887 where: short stacking energy: -156.023 Base-Backbone interact. energy: -0.057 local terms energy: -144.992390 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -45.849 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -490.398126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.398126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.977760 (E_RNA) where: Base-Base interactions energy: -382.235 where: short stacking energy: -139.550 Base-Backbone interact. energy: -0.186 local terms energy: -135.557232 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -43.592 Dist. restrs. and SS energy: 27.580 (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: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -487.032581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.032581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.858779 (E_RNA) where: Base-Base interactions energy: -366.196 where: short stacking energy: -138.844 Base-Backbone interact. energy: 5.083 local terms energy: -130.745749 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 4.826 (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: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -613.119147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.119147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.258303 (E_RNA) where: Base-Base interactions energy: -446.968 where: short stacking energy: -171.669 Base-Backbone interact. energy: -0.052 local terms energy: -166.238025 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -52.593 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: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -606.740472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.740472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.116194 (E_RNA) where: Base-Base interactions energy: -437.556 where: short stacking energy: -167.996 Base-Backbone interact. energy: -0.004 local terms energy: -169.555646 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -50.386 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: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -592.747021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.747021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.898423 (E_RNA) where: Base-Base interactions energy: -441.288 where: short stacking energy: -171.856 Base-Backbone interact. energy: -0.002 local terms energy: -151.608425 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -48.651 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: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -586.414746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.414746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.720299 (E_RNA) where: Base-Base interactions energy: -429.294 where: short stacking energy: -161.527 Base-Backbone interact. energy: -0.001 local terms energy: -157.425460 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -50.331 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: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -580.438045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.438045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.803700 (E_RNA) where: Base-Base interactions energy: -428.858 where: short stacking energy: -164.305 Base-Backbone interact. energy: -0.003 local terms energy: -151.942239 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -49.265 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: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -560.187017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.187017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.330262 (E_RNA) where: Base-Base interactions energy: -409.183 where: short stacking energy: -152.262 Base-Backbone interact. energy: 0.111 local terms energy: -151.258614 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -45.225 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -519.983717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.983717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.827283 (E_RNA) where: Base-Base interactions energy: -393.784 where: short stacking energy: -149.759 Base-Backbone interact. energy: -0.752 local terms energy: -126.290920 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -520.864347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.864347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.263169 (E_RNA) where: Base-Base interactions energy: -394.725 where: short stacking energy: -158.567 Base-Backbone interact. energy: -0.923 local terms energy: -153.614771 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 28.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -551.657139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.657139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.256112 (E_RNA) where: Base-Base interactions energy: -417.348 where: short stacking energy: -154.823 Base-Backbone interact. energy: -0.363 local terms energy: -134.545253 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -45.704 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -495.846057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.846057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.854719 (E_RNA) where: Base-Base interactions energy: -362.746 where: short stacking energy: -131.349 Base-Backbone interact. energy: 1.510 local terms energy: -135.618429 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -35.314 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: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -604.865474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.865474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.031116 (E_RNA) where: Base-Base interactions energy: -442.434 where: short stacking energy: -166.235 Base-Backbone interact. energy: -0.123 local terms energy: -162.474852 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -51.716 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: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -608.260768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.260768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.440774 (E_RNA) where: Base-Base interactions energy: -440.453 where: short stacking energy: -171.012 Base-Backbone interact. energy: -0.002 local terms energy: -167.985938 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -51.143 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: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -604.705711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.705711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.076047 (E_RNA) where: Base-Base interactions energy: -436.181 where: short stacking energy: -169.426 Base-Backbone interact. energy: -0.000 local terms energy: -168.894378 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -52.322 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -583.094539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.094539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.435753 (E_RNA) where: Base-Base interactions energy: -434.247 where: short stacking energy: -169.591 Base-Backbone interact. energy: -0.010 local terms energy: -149.178983 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -49.732 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: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -567.301171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.301171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.948096 (E_RNA) where: Base-Base interactions energy: -418.186 where: short stacking energy: -161.522 Base-Backbone interact. energy: -0.004 local terms energy: -149.758815 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -546.748875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.748875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.239803 (E_RNA) where: Base-Base interactions energy: -411.394 where: short stacking energy: -156.188 Base-Backbone interact. energy: -0.137 local terms energy: -135.708619 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -40.486 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -514.787885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.787885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.938965 (E_RNA) where: Base-Base interactions energy: -388.625 where: short stacking energy: -147.368 Base-Backbone interact. energy: -0.898 local terms energy: -127.416219 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -502.177122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.177122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.687362 (E_RNA) where: Base-Base interactions energy: -393.283 where: short stacking energy: -154.635 Base-Backbone interact. energy: -0.002 local terms energy: -131.788379 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -45.102 Dist. restrs. and SS energy: 22.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -542.752429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.752429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.470391 (E_RNA) where: Base-Base interactions energy: -406.677 where: short stacking energy: -159.089 Base-Backbone interact. energy: -0.002 local terms energy: -137.301069 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -44.725 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -473.772236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.772236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.676055 (E_RNA) where: Base-Base interactions energy: -352.839 where: short stacking energy: -127.483 Base-Backbone interact. energy: 0.025 local terms energy: -122.862237 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -37.112 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -611.514332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.514332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.648939 (E_RNA) where: Base-Base interactions energy: -446.368 where: short stacking energy: -175.358 Base-Backbone interact. energy: -0.001 local terms energy: -165.280017 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -609.198665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.198665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.410768 (E_RNA) where: Base-Base interactions energy: -444.987 where: short stacking energy: -177.302 Base-Backbone interact. energy: -0.075 local terms energy: -164.348549 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -602.289927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.289927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.311603 (E_RNA) where: Base-Base interactions energy: -433.862 where: short stacking energy: -164.123 Base-Backbone interact. energy: -0.008 local terms energy: -168.472192 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -582.596058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.596058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.898847 (E_RNA) where: Base-Base interactions energy: -429.106 where: short stacking energy: -166.742 Base-Backbone interact. energy: -0.001 local terms energy: -153.791852 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -46.280 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: 115 Temperature: 1.100000 Total energy: -583.515223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.515223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.942277 (E_RNA) where: Base-Base interactions energy: -434.541 where: short stacking energy: -169.397 Base-Backbone interact. energy: -0.002 local terms energy: -149.399113 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -520.883779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.883779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.041484 (E_RNA) where: Base-Base interactions energy: -382.900 where: short stacking energy: -142.310 Base-Backbone interact. energy: 0.132 local terms energy: -139.273777 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -39.071 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: 7, replica: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -551.867035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.867035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.236255 (E_RNA) where: Base-Base interactions energy: -410.537 where: short stacking energy: -151.533 Base-Backbone interact. energy: -0.344 local terms energy: -141.355414 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -558.989890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.989890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.249614 (E_RNA) where: Base-Base interactions energy: -411.306 where: short stacking energy: -159.758 Base-Backbone interact. energy: -0.002 local terms energy: -147.941683 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -44.555 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -500.856285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.856285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.767392 (E_RNA) where: Base-Base interactions energy: -386.730 where: short stacking energy: -152.949 Base-Backbone interact. energy: -0.001 local terms energy: -143.746554 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -46.440 Dist. restrs. and SS energy: 26.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.710 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -452.570656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.570656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.295685 (E_RNA) where: Base-Base interactions energy: -341.984 where: short stacking energy: -135.455 Base-Backbone interact. energy: -0.337 local terms energy: -114.590366 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -33.625 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -618.117658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.117658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.135549 (E_RNA) where: Base-Base interactions energy: -447.995 where: short stacking energy: -173.629 Base-Backbone interact. energy: -0.002 local terms energy: -170.137962 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -51.821 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -606.936972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.936972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.447121 (E_RNA) where: Base-Base interactions energy: -440.681 where: short stacking energy: -175.575 Base-Backbone interact. energy: -0.041 local terms energy: -166.724976 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -36.532 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -594.050614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.050614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.169106 (E_RNA) where: Base-Base interactions energy: -438.769 where: short stacking energy: -167.708 Base-Backbone interact. energy: -0.004 local terms energy: -155.396131 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -51.197 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: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -582.266381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.266381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.823069 (E_RNA) where: Base-Base interactions energy: -428.364 where: short stacking energy: -167.232 Base-Backbone interact. energy: -0.002 local terms energy: -154.746736 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -588.089888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.089888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.651001 (E_RNA) where: Base-Base interactions energy: -430.268 where: short stacking energy: -168.861 Base-Backbone interact. energy: -0.002 local terms energy: -158.381548 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -514.836808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.836808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.186188 (E_RNA) where: Base-Base interactions energy: -379.194 where: short stacking energy: -143.240 Base-Backbone interact. energy: 1.765 local terms energy: -138.757315 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -559.649117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.649117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.281617 (E_RNA) where: Base-Base interactions energy: -416.863 where: short stacking energy: -155.811 Base-Backbone interact. energy: -0.002 local terms energy: -143.415949 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -48.781 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: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -547.406052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.406052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.032434 (E_RNA) where: Base-Base interactions energy: -401.961 where: short stacking energy: -147.896 Base-Backbone interact. energy: -0.344 local terms energy: -145.727296 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -41.956 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: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -477.280398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.280398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.017848 (E_RNA) where: Base-Base interactions energy: -357.248 where: short stacking energy: -131.025 Base-Backbone interact. energy: 1.761 local terms energy: -122.790356 where: bonds (distance) C4'-P energy: -14.299 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -39.285 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -486.809868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.809868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.740205 (E_RNA) where: Base-Base interactions energy: -389.948 where: short stacking energy: -151.901 Base-Backbone interact. energy: -0.010 local terms energy: -123.781849 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -47.015 Dist. restrs. and SS energy: 26.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -608.719903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.719903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.116906 (E_RNA) where: Base-Base interactions energy: -447.158 where: short stacking energy: -171.717 Base-Backbone interact. energy: 0.096 local terms energy: -162.054349 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -49.819 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: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -609.150936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.150936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.388381 (E_RNA) where: Base-Base interactions energy: -446.426 where: short stacking energy: -174.442 Base-Backbone interact. energy: -0.003 local terms energy: -162.960012 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -50.391 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: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -592.714297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.714297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.829572 (E_RNA) where: Base-Base interactions energy: -433.392 where: short stacking energy: -168.551 Base-Backbone interact. energy: -0.004 local terms energy: -159.433105 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -49.330 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: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -581.799165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.799165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.168860 (E_RNA) where: Base-Base interactions energy: -434.300 where: short stacking energy: -167.668 Base-Backbone interact. energy: -0.164 local terms energy: -147.705548 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -584.644311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.644311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.940299 (E_RNA) where: Base-Base interactions energy: -438.154 where: short stacking energy: -168.524 Base-Backbone interact. energy: -0.004 local terms energy: -148.048218 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -573.015427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.015427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.151692 (E_RNA) where: Base-Base interactions energy: -423.363 where: short stacking energy: -155.669 Base-Backbone interact. energy: -0.001 local terms energy: -150.070761 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -510.774888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.774888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.761755 (E_RNA) where: Base-Base interactions energy: -374.069 where: short stacking energy: -135.356 Base-Backbone interact. energy: 2.358 local terms energy: -143.050818 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -523.054063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.054063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.382459 (E_RNA) where: Base-Base interactions energy: -404.487 where: short stacking energy: -152.014 Base-Backbone interact. energy: -0.557 local terms energy: -118.338157 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -472.885672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.885672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.527826 (E_RNA) where: Base-Base interactions energy: -356.311 where: short stacking energy: -128.199 Base-Backbone interact. energy: 1.896 local terms energy: -122.112463 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -487.367334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.367334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.079179 (E_RNA) where: Base-Base interactions energy: -382.494 where: short stacking energy: -148.381 Base-Backbone interact. energy: -0.117 local terms energy: -131.468408 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -43.964 Dist. restrs. and SS energy: 26.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -608.770561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.770561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.849372 (E_RNA) where: Base-Base interactions energy: -441.205 where: short stacking energy: -173.074 Base-Backbone interact. energy: -0.001 local terms energy: -167.643627 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -51.967 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -604.804410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.804410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.039574 (E_RNA) where: Base-Base interactions energy: -438.116 where: short stacking energy: -170.638 Base-Backbone interact. energy: -0.048 local terms energy: -166.875412 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -595.092057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.092057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.190581 (E_RNA) where: Base-Base interactions energy: -437.408 where: short stacking energy: -167.515 Base-Backbone interact. energy: -0.002 local terms energy: -157.781251 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -50.259 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: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -592.710696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.710696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.187593 (E_RNA) where: Base-Base interactions energy: -432.877 where: short stacking energy: -164.619 Base-Backbone interact. energy: -0.001 local terms energy: -160.309361 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -52.343 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -587.908355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.908355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.098063 (E_RNA) where: Base-Base interactions energy: -424.358 where: short stacking energy: -162.486 Base-Backbone interact. energy: -0.001 local terms energy: -163.738828 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -583.056303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.056303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.217163 (E_RNA) where: Base-Base interactions energy: -425.727 where: short stacking energy: -161.458 Base-Backbone interact. energy: -0.042 local terms energy: -157.447707 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -49.471 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: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -533.297595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.297595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.634581 (E_RNA) where: Base-Base interactions energy: -393.115 where: short stacking energy: -146.716 Base-Backbone interact. energy: -0.101 local terms energy: -140.418623 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -41.802 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: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -514.114607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.114607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.570587 (E_RNA) where: Base-Base interactions energy: -378.317 where: short stacking energy: -138.987 Base-Backbone interact. energy: 0.062 local terms energy: -136.315321 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -495.886072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.886072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.103930 (E_RNA) where: Base-Base interactions energy: -382.581 where: short stacking energy: -143.600 Base-Backbone interact. energy: -0.015 local terms energy: -139.508287 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -46.105 Dist. restrs. and SS energy: 26.218 (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: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -443.396712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.396712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.962926 (E_RNA) where: Base-Base interactions energy: -340.807 where: short stacking energy: -118.099 Base-Backbone interact. energy: -0.204 local terms energy: -108.987782 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -33.859 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.035 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -611.719531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.719531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.304798 (E_RNA) where: Base-Base interactions energy: -442.497 where: short stacking energy: -173.326 Base-Backbone interact. energy: -0.042 local terms energy: -169.766252 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -47.275 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: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -598.975042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.975042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.006582 (E_RNA) where: Base-Base interactions energy: -432.717 where: short stacking energy: -160.691 Base-Backbone interact. energy: -0.002 local terms energy: -166.287535 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -32.477 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -50.948 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: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -596.735485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.735485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.455540 (E_RNA) where: Base-Base interactions energy: -433.628 where: short stacking energy: -166.277 Base-Backbone interact. energy: -0.008 local terms energy: -163.819800 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -590.183872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.183872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.300404 (E_RNA) where: Base-Base interactions energy: -433.069 where: short stacking energy: -167.911 Base-Backbone interact. energy: -0.007 local terms energy: -157.224642 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -52.192 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: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -586.612171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.612171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.868415 (E_RNA) where: Base-Base interactions energy: -434.764 where: short stacking energy: -165.349 Base-Backbone interact. energy: -0.000 local terms energy: -152.104171 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -582.731468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.731468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.030764 (E_RNA) where: Base-Base interactions energy: -439.480 where: short stacking energy: -168.343 Base-Backbone interact. energy: -0.165 local terms energy: -143.385886 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -51.470 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: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -528.341520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.341520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.604604 (E_RNA) where: Base-Base interactions energy: -391.938 where: short stacking energy: -144.172 Base-Backbone interact. energy: -0.199 local terms energy: -136.467430 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -41.059 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: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -511.543308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.543308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.488931 (E_RNA) where: Base-Base interactions energy: -376.770 where: short stacking energy: -140.121 Base-Backbone interact. energy: 0.019 local terms energy: -136.738296 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -492.231087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.231087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.397677 (E_RNA) where: Base-Base interactions energy: -391.594 where: short stacking energy: -154.076 Base-Backbone interact. energy: -0.001 local terms energy: -128.271672 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 27.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -461.067197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.067197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.717718 (E_RNA) where: Base-Base interactions energy: -346.470 where: short stacking energy: -117.651 Base-Backbone interact. energy: 8.366 local terms energy: -123.613911 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -33.716 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: 1, replica: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -608.455485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.455485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.745735 (E_RNA) where: Base-Base interactions energy: -442.551 where: short stacking energy: -171.650 Base-Backbone interact. energy: -0.000 local terms energy: -166.193957 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -614.163987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.163987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.341656 (E_RNA) where: Base-Base interactions energy: -443.567 where: short stacking energy: -170.607 Base-Backbone interact. energy: -0.001 local terms energy: -170.913184 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -53.032 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -599.672839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.672839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.793063 (E_RNA) where: Base-Base interactions energy: -434.695 where: short stacking energy: -169.359 Base-Backbone interact. energy: -0.004 local terms energy: -165.093696 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -592.782509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.782509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.908933 (E_RNA) where: Base-Base interactions energy: -432.268 where: short stacking energy: -163.670 Base-Backbone interact. energy: -0.002 local terms energy: -160.638812 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -52.409 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -585.903763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.903763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.291183 (E_RNA) where: Base-Base interactions energy: -426.005 where: short stacking energy: -167.557 Base-Backbone interact. energy: -0.042 local terms energy: -160.244492 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -571.570352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.570352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.945818 (E_RNA) where: Base-Base interactions energy: -414.348 where: short stacking energy: -159.238 Base-Backbone interact. energy: -0.575 local terms energy: -157.022958 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -49.578 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: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -536.915529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.915529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.579317 (E_RNA) where: Base-Base interactions energy: -406.738 where: short stacking energy: -152.891 Base-Backbone interact. energy: -0.173 local terms energy: -130.668565 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -42.705 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: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -488.961696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.961696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.706698 (E_RNA) where: Base-Base interactions energy: -364.008 where: short stacking energy: -138.025 Base-Backbone interact. energy: -0.991 local terms energy: -131.708385 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 7.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -485.475242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.475242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.423836 (E_RNA) where: Base-Base interactions energy: -381.008 where: short stacking energy: -152.710 Base-Backbone interact. energy: -0.001 local terms energy: -131.414813 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 26.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -459.240871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.240871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.257491 (E_RNA) where: Base-Base interactions energy: -340.652 where: short stacking energy: -119.543 Base-Backbone interact. energy: -0.346 local terms energy: -121.790656 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -34.769 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -611.166230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.166230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.441905 (E_RNA) where: Base-Base interactions energy: -442.797 where: short stacking energy: -172.907 Base-Backbone interact. energy: -0.001 local terms energy: -168.644021 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -600.336609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.336609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.391203 (E_RNA) where: Base-Base interactions energy: -447.008 where: short stacking energy: -173.059 Base-Backbone interact. energy: -0.281 local terms energy: -153.103036 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -50.578 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: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -600.965376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.965376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.247893 (E_RNA) where: Base-Base interactions energy: -438.384 where: short stacking energy: -175.202 Base-Backbone interact. energy: -0.006 local terms energy: -162.858310 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -52.756 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -602.328648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.328648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.458293 (E_RNA) where: Base-Base interactions energy: -434.924 where: short stacking energy: -166.757 Base-Backbone interact. energy: -0.000 local terms energy: -167.533770 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -579.500099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.500099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.649206 (E_RNA) where: Base-Base interactions energy: -434.790 where: short stacking energy: -163.477 Base-Backbone interact. energy: 0.163 local terms energy: -145.022867 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -50.884 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: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -575.344207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.344207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.675428 (E_RNA) where: Base-Base interactions energy: -424.709 where: short stacking energy: -162.185 Base-Backbone interact. energy: -0.002 local terms energy: -150.963853 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -45.805 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -541.876127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.876127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.987230 (E_RNA) where: Base-Base interactions energy: -406.343 where: short stacking energy: -154.168 Base-Backbone interact. energy: 0.733 local terms energy: -136.377509 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -41.283 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -499.580385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.580385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.097379 (E_RNA) where: Base-Base interactions energy: -383.433 where: short stacking energy: -151.443 Base-Backbone interact. energy: -0.001 local terms energy: -141.663671 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -44.412 Dist. restrs. and SS energy: 25.517 (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: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -483.280812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.280812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.382320 (E_RNA) where: Base-Base interactions energy: -356.406 where: short stacking energy: -135.369 Base-Backbone interact. energy: 0.982 local terms energy: -129.958535 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -481.524184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.524184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.414299 (E_RNA) where: Base-Base interactions energy: -352.442 where: short stacking energy: -130.577 Base-Backbone interact. energy: -0.215 local terms energy: -134.765952 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -37.604 Dist. restrs. and SS energy: 5.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -616.914632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.914632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.291534 (E_RNA) where: Base-Base interactions energy: -442.668 where: short stacking energy: -173.942 Base-Backbone interact. energy: -0.000 local terms energy: -175.719959 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -606.517796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.517796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.819364 (E_RNA) where: Base-Base interactions energy: -442.459 where: short stacking energy: -172.392 Base-Backbone interact. energy: -0.160 local terms energy: -164.200579 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -611.657696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.657696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.992559 (E_RNA) where: Base-Base interactions energy: -448.098 where: short stacking energy: -176.165 Base-Backbone interact. energy: -0.000 local terms energy: -163.893921 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -595.116821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.116821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.485714 (E_RNA) where: Base-Base interactions energy: -436.429 where: short stacking energy: -168.657 Base-Backbone interact. energy: -0.000 local terms energy: -159.056469 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -579.975670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.975670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.389133 (E_RNA) where: Base-Base interactions energy: -434.002 where: short stacking energy: -168.524 Base-Backbone interact. energy: -0.001 local terms energy: -146.386485 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -570.619547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.619547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.842839 (E_RNA) where: Base-Base interactions energy: -415.049 where: short stacking energy: -164.618 Base-Backbone interact. energy: -0.003 local terms energy: -155.790860 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -50.846 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: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -519.721423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.721423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.222597 (E_RNA) where: Base-Base interactions energy: -380.380 where: short stacking energy: -144.957 Base-Backbone interact. energy: -0.187 local terms energy: -141.655773 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -500.899814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.899814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.313693 (E_RNA) where: Base-Base interactions energy: -381.601 where: short stacking energy: -156.839 Base-Backbone interact. energy: -0.214 local terms energy: -144.499108 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: 25.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -483.698285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.698285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.115910 (E_RNA) where: Base-Base interactions energy: -366.213 where: short stacking energy: -133.339 Base-Backbone interact. energy: -1.488 local terms energy: -120.414564 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -485.349164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.349164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.205605 (E_RNA) where: Base-Base interactions energy: -367.947 where: short stacking energy: -131.986 Base-Backbone interact. energy: 1.990 local terms energy: -120.248171 where: bonds (distance) C4'-P energy: -12.630 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -614.776422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.776422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.095456 (E_RNA) where: Base-Base interactions energy: -448.686 where: short stacking energy: -173.894 Base-Backbone interact. energy: -0.001 local terms energy: -168.042406 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -52.569 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.634 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -604.325633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.325633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.506052 (E_RNA) where: Base-Base interactions energy: -429.634 where: short stacking energy: -169.755 Base-Backbone interact. energy: -0.456 local terms energy: -174.416004 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -50.172 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: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -599.314549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.314549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.643173 (E_RNA) where: Base-Base interactions energy: -436.291 where: short stacking energy: -167.341 Base-Backbone interact. energy: -0.001 local terms energy: -163.351623 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -49.764 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: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -600.433535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.433535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.742995 (E_RNA) where: Base-Base interactions energy: -435.170 where: short stacking energy: -172.573 Base-Backbone interact. energy: -0.006 local terms energy: -165.833144 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -585.805016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.805016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.100061 (E_RNA) where: Base-Base interactions energy: -428.458 where: short stacking energy: -166.939 Base-Backbone interact. energy: -0.000 local terms energy: -157.641083 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -49.329 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: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -583.151906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.151906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.409551 (E_RNA) where: Base-Base interactions energy: -430.670 where: short stacking energy: -163.552 Base-Backbone interact. energy: -0.043 local terms energy: -152.696675 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -51.889 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: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -528.642410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.642410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.909895 (E_RNA) where: Base-Base interactions energy: -388.034 where: short stacking energy: -138.333 Base-Backbone interact. energy: 0.048 local terms energy: -140.924016 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -504.999588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.999588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.687167 (E_RNA) where: Base-Base interactions energy: -389.608 where: short stacking energy: -160.701 Base-Backbone interact. energy: -0.003 local terms energy: -141.076249 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: 25.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -468.779718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.779718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.533331 (E_RNA) where: Base-Base interactions energy: -340.584 where: short stacking energy: -125.976 Base-Backbone interact. energy: -0.179 local terms energy: -131.770056 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 3.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -486.600548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.600548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.210186 (E_RNA) where: Base-Base interactions energy: -367.868 where: short stacking energy: -135.172 Base-Backbone interact. energy: 1.307 local terms energy: -122.649667 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -602.919252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.919252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.089495 (E_RNA) where: Base-Base interactions energy: -433.913 where: short stacking energy: -168.632 Base-Backbone interact. energy: -0.001 local terms energy: -169.175940 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -50.524 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: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -607.917285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.917285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.958133 (E_RNA) where: Base-Base interactions energy: -447.156 where: short stacking energy: -175.713 Base-Backbone interact. energy: -0.001 local terms energy: -160.801180 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -51.955 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -608.150123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.150123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.288514 (E_RNA) where: Base-Base interactions energy: -440.499 where: short stacking energy: -169.645 Base-Backbone interact. energy: -0.001 local terms energy: -168.928299 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -53.141 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -586.821338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.821338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.913022 (E_RNA) where: Base-Base interactions energy: -423.915 where: short stacking energy: -160.763 Base-Backbone interact. energy: -0.003 local terms energy: -162.995691 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -48.336 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: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -583.594177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.594177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.780698 (E_RNA) where: Base-Base interactions energy: -425.689 where: short stacking energy: -163.587 Base-Backbone interact. energy: -0.242 local terms energy: -157.928368 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -563.801675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.801675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.091921 (E_RNA) where: Base-Base interactions energy: -412.232 where: short stacking energy: -153.672 Base-Backbone interact. energy: -0.002 local terms energy: -151.857621 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -49.298 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: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -513.493543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.493543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.488708 (E_RNA) where: Base-Base interactions energy: -380.424 where: short stacking energy: -147.362 Base-Backbone interact. energy: -0.046 local terms energy: -137.018926 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -42.917 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -492.157505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.157505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.188160 (E_RNA) where: Base-Base interactions energy: -379.403 where: short stacking energy: -145.904 Base-Backbone interact. energy: -0.002 local terms energy: -138.782779 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -45.899 Dist. restrs. and SS energy: 26.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -497.421699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.421699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.741221 (E_RNA) where: Base-Base interactions energy: -379.118 where: short stacking energy: -137.280 Base-Backbone interact. energy: 1.454 local terms energy: -123.077894 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 3.320 (S_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: 124 Temperature: 1.350000 Total energy: -472.462894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.462894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.345095 (E_RNA) where: Base-Base interactions energy: -359.404 where: short stacking energy: -136.720 Base-Backbone interact. energy: 1.713 local terms energy: -119.654259 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 4.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -603.407543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.407543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.441891 (E_RNA) where: Base-Base interactions energy: -440.894 where: short stacking energy: -168.639 Base-Backbone interact. energy: -0.001 local terms energy: -162.547081 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -599.602800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.602800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.832255 (E_RNA) where: Base-Base interactions energy: -434.918 where: short stacking energy: -168.661 Base-Backbone interact. energy: -0.000 local terms energy: -164.914285 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -52.021 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -594.619322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.619322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.832404 (E_RNA) where: Base-Base interactions energy: -429.877 where: short stacking energy: -166.568 Base-Backbone interact. energy: -0.003 local terms energy: -164.952409 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -51.172 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: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -584.577150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.577150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.678422 (E_RNA) where: Base-Base interactions energy: -428.184 where: short stacking energy: -163.485 Base-Backbone interact. energy: -0.035 local terms energy: -157.374421 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -584.729570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.729570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.115229 (E_RNA) where: Base-Base interactions energy: -423.525 where: short stacking energy: -161.316 Base-Backbone interact. energy: -0.004 local terms energy: -161.586183 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -565.052879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.052879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.541839 (E_RNA) where: Base-Base interactions energy: -421.269 where: short stacking energy: -161.423 Base-Backbone interact. energy: -0.000 local terms energy: -145.615691 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -517.310571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.310571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.275156 (E_RNA) where: Base-Base interactions energy: -379.201 where: short stacking energy: -146.135 Base-Backbone interact. energy: -0.002 local terms energy: -139.071876 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -41.724 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: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -493.642766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.642766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.470557 (E_RNA) where: Base-Base interactions energy: -384.534 where: short stacking energy: -151.252 Base-Backbone interact. energy: -0.003 local terms energy: -136.933655 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -46.080 Dist. restrs. and SS energy: 27.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -477.393190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.393190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.480314 (E_RNA) where: Base-Base interactions energy: -366.834 where: short stacking energy: -132.297 Base-Backbone interact. energy: -0.588 local terms energy: -113.058133 where: bonds (distance) C4'-P energy: -10.403 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -499.393352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.393352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.754934 (E_RNA) where: Base-Base interactions energy: -374.634 where: short stacking energy: -136.902 Base-Backbone interact. energy: -0.040 local terms energy: -125.080871 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -38.560 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -607.882949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.882949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.201329 (E_RNA) where: Base-Base interactions energy: -433.681 where: short stacking energy: -169.657 Base-Backbone interact. energy: -0.005 local terms energy: -174.514948 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -35.540 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -52.770 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: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -602.008153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.008153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.187327 (E_RNA) where: Base-Base interactions energy: -445.884 where: short stacking energy: -174.268 Base-Backbone interact. energy: -0.001 local terms energy: -156.302214 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -596.882632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.882632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.919850 (E_RNA) where: Base-Base interactions energy: -440.017 where: short stacking energy: -171.873 Base-Backbone interact. energy: -0.001 local terms energy: -156.901913 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -584.735055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.735055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.059735 (E_RNA) where: Base-Base interactions energy: -429.550 where: short stacking energy: -167.791 Base-Backbone interact. energy: -0.003 local terms energy: -155.506713 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -50.113 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: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -575.906561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.906561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.311484 (E_RNA) where: Base-Base interactions energy: -417.762 where: short stacking energy: -162.497 Base-Backbone interact. energy: -0.002 local terms energy: -158.547386 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -577.826435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.826435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.917436 (E_RNA) where: Base-Base interactions energy: -424.470 where: short stacking energy: -159.093 Base-Backbone interact. energy: -0.026 local terms energy: -153.421353 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -506.684111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.684111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.943443 (E_RNA) where: Base-Base interactions energy: -401.004 where: short stacking energy: -155.303 Base-Backbone interact. energy: -0.007 local terms energy: -130.933217 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -41.826 Dist. restrs. and SS energy: 25.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -566.492329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.492329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.725768 (E_RNA) where: Base-Base interactions energy: -420.044 where: short stacking energy: -159.882 Base-Backbone interact. energy: -0.001 local terms energy: -146.680556 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -51.960 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -493.067275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.067275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.091713 (E_RNA) where: Base-Base interactions energy: -359.151 where: short stacking energy: -129.397 Base-Backbone interact. energy: 0.346 local terms energy: -135.287266 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -41.733 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: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -472.272294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.272294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.199150 (E_RNA) where: Base-Base interactions energy: -350.650 where: short stacking energy: -126.526 Base-Backbone interact. energy: -0.429 local terms energy: -122.119834 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -34.873 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -613.859148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.859148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.922868 (E_RNA) where: Base-Base interactions energy: -448.846 where: short stacking energy: -176.682 Base-Backbone interact. energy: -0.001 local terms energy: -165.076037 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -52.041 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: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -601.118768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.118768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.391525 (E_RNA) where: Base-Base interactions energy: -446.568 where: short stacking energy: -174.032 Base-Backbone interact. energy: -0.001 local terms energy: -154.823133 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -605.406824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.406824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.553346 (E_RNA) where: Base-Base interactions energy: -430.941 where: short stacking energy: -165.699 Base-Backbone interact. energy: -0.004 local terms energy: -174.608644 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -52.119 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: 127 Temperature: 1.050000 Total energy: -576.554351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.554351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.829744 (E_RNA) where: Base-Base interactions energy: -428.808 where: short stacking energy: -169.015 Base-Backbone interact. energy: -0.048 local terms energy: -148.043488 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.275 (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: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -585.398215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.398215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.713271 (E_RNA) where: Base-Base interactions energy: -428.451 where: short stacking energy: -165.832 Base-Backbone interact. energy: -0.002 local terms energy: -157.259815 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -51.163 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: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -508.584894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.584894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.221205 (E_RNA) where: Base-Base interactions energy: -395.589 where: short stacking energy: -153.037 Base-Backbone interact. energy: -0.063 local terms energy: -138.569118 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -45.893 Dist. restrs. and SS energy: 25.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -571.134223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.134223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.332763 (E_RNA) where: Base-Base interactions energy: -426.547 where: short stacking energy: -159.740 Base-Backbone interact. energy: -0.010 local terms energy: -144.929848 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -492.136599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.136599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.118597 (E_RNA) where: Base-Base interactions energy: -369.560 where: short stacking energy: -134.744 Base-Backbone interact. energy: -0.970 local terms energy: -124.588418 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -34.836 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -567.171383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.171383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.596537 (E_RNA) where: Base-Base interactions energy: -406.418 where: short stacking energy: -151.671 Base-Backbone interact. energy: -0.001 local terms energy: -161.177838 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -474.517624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.517624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.165333 (E_RNA) where: Base-Base interactions energy: -352.387 where: short stacking energy: -126.218 Base-Backbone interact. energy: 0.494 local terms energy: -124.272393 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -609.147432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.147432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.407006 (E_RNA) where: Base-Base interactions energy: -438.541 where: short stacking energy: -172.955 Base-Backbone interact. energy: -0.000 local terms energy: -170.865473 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -49.472 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: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -607.683351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.683351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.103331 (E_RNA) where: Base-Base interactions energy: -436.917 where: short stacking energy: -170.164 Base-Backbone interact. energy: -0.122 local terms energy: -171.063625 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -51.637 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: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -590.188632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.188632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.734676 (E_RNA) where: Base-Base interactions energy: -434.062 where: short stacking energy: -169.029 Base-Backbone interact. energy: -0.001 local terms energy: -156.671503 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -50.018 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: 4, replica: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -597.606284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.606284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.065139 (E_RNA) where: Base-Base interactions energy: -435.551 where: short stacking energy: -168.465 Base-Backbone interact. energy: -0.001 local terms energy: -162.513222 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -50.790 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: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -586.397106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.397106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.812024 (E_RNA) where: Base-Base interactions energy: -426.901 where: short stacking energy: -164.202 Base-Backbone interact. energy: -0.003 local terms energy: -160.757962 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -504.792549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.792549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.717739 (E_RNA) where: Base-Base interactions energy: -386.767 where: short stacking energy: -159.439 Base-Backbone interact. energy: -0.002 local terms energy: -142.948628 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 24.925 (S_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: 128 Temperature: 1.200000 Total energy: -570.340365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.340365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.838455 (E_RNA) where: Base-Base interactions energy: -431.003 where: short stacking energy: -168.067 Base-Backbone interact. energy: -0.001 local terms energy: -139.833781 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -48.566 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: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -498.502119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.502119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.611754 (E_RNA) where: Base-Base interactions energy: -371.394 where: short stacking energy: -137.122 Base-Backbone interact. energy: 1.262 local terms energy: -130.479851 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -561.756515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.756515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.983063 (E_RNA) where: Base-Base interactions energy: -414.549 where: short stacking energy: -161.072 Base-Backbone interact. energy: 0.021 local terms energy: -147.454856 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -484.219021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.219021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.817635 (E_RNA) where: Base-Base interactions energy: -357.922 where: short stacking energy: -128.208 Base-Backbone interact. energy: -0.348 local terms energy: -126.548037 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -35.304 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: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -607.317660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.317660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.384152 (E_RNA) where: Base-Base interactions energy: -441.099 where: short stacking energy: -173.003 Base-Backbone interact. energy: -0.001 local terms energy: -166.284637 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -49.496 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: 129 Temperature: 0.950000 Total energy: -596.109750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.109750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.193462 (E_RNA) where: Base-Base interactions energy: -431.547 where: short stacking energy: -170.030 Base-Backbone interact. energy: -0.002 local terms energy: -164.644832 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -36.915 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -597.279657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.279657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.834659 (E_RNA) where: Base-Base interactions energy: -429.112 where: short stacking energy: -170.385 Base-Backbone interact. energy: -0.000 local terms energy: -168.722201 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -52.144 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -591.591793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.591793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.929603 (E_RNA) where: Base-Base interactions energy: -430.459 where: short stacking energy: -164.175 Base-Backbone interact. energy: -0.001 local terms energy: -161.469806 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -50.431 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: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -588.172852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.172852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.389795 (E_RNA) where: Base-Base interactions energy: -435.079 where: short stacking energy: -166.684 Base-Backbone interact. energy: -0.044 local terms energy: -153.266914 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -49.376 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: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -578.920676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.920676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.053753 (E_RNA) where: Base-Base interactions energy: -429.202 where: short stacking energy: -170.706 Base-Backbone interact. energy: -0.007 local terms energy: -149.844615 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -515.354753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.354753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.863237 (E_RNA) where: Base-Base interactions energy: -393.921 where: short stacking energy: -157.621 Base-Backbone interact. energy: -0.001 local terms energy: -146.941363 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -44.599 Dist. restrs. and SS energy: 25.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -556.936171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.936171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.161157 (E_RNA) where: Base-Base interactions energy: -418.506 where: short stacking energy: -150.846 Base-Backbone interact. energy: -0.009 local terms energy: -138.646557 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -494.954496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.954496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.649296 (E_RNA) where: Base-Base interactions energy: -373.099 where: short stacking energy: -134.216 Base-Backbone interact. energy: 2.058 local terms energy: -124.609119 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -479.729366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.729366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.096648 (E_RNA) where: Base-Base interactions energy: -366.750 where: short stacking energy: -134.040 Base-Backbone interact. energy: -0.176 local terms energy: -119.170578 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 6.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -607.909237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.909237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.135948 (E_RNA) where: Base-Base interactions energy: -434.475 where: short stacking energy: -167.026 Base-Backbone interact. energy: -0.592 local terms energy: -173.069009 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -51.273 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: 130 Temperature: 0.950000 Total energy: -605.710993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.710993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.932729 (E_RNA) where: Base-Base interactions energy: -435.281 where: short stacking energy: -168.798 Base-Backbone interact. energy: -0.001 local terms energy: -170.650827 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -52.553 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -596.758759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.758759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.883387 (E_RNA) where: Base-Base interactions energy: -439.978 where: short stacking energy: -166.735 Base-Backbone interact. energy: -0.001 local terms energy: -156.903797 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -49.073 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: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -589.986530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.986530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.531612 (E_RNA) where: Base-Base interactions energy: -429.260 where: short stacking energy: -167.952 Base-Backbone interact. energy: -0.000 local terms energy: -161.271149 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -580.235980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.235980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.672189 (E_RNA) where: Base-Base interactions energy: -430.131 where: short stacking energy: -167.239 Base-Backbone interact. energy: -0.001 local terms energy: -150.539878 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -48.913 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: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -581.866681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.866681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.245143 (E_RNA) where: Base-Base interactions energy: -426.144 where: short stacking energy: -166.188 Base-Backbone interact. energy: -0.001 local terms energy: -156.099783 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -52.054 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -577.088972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.088972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.557074 (E_RNA) where: Base-Base interactions energy: -417.587 where: short stacking energy: -163.614 Base-Backbone interact. energy: -0.004 local terms energy: -159.966679 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -495.471729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.471729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.925144 (E_RNA) where: Base-Base interactions energy: -380.429 where: short stacking energy: -150.674 Base-Backbone interact. energy: 1.563 local terms energy: -143.059590 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 26.453 (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: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -508.823910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.823910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.027752 (E_RNA) where: Base-Base interactions energy: -379.153 where: short stacking energy: -139.834 Base-Backbone interact. energy: -0.318 local terms energy: -130.556276 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -462.692855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.692855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.629776 (E_RNA) where: Base-Base interactions energy: -332.285 where: short stacking energy: -113.059 Base-Backbone interact. energy: -0.378 local terms energy: -133.966104 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 3.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -605.659202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.659202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.990122 (E_RNA) where: Base-Base interactions energy: -447.801 where: short stacking energy: -170.804 Base-Backbone interact. energy: -0.001 local terms energy: -158.487966 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -600.576951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.576951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.834213 (E_RNA) where: Base-Base interactions energy: -437.644 where: short stacking energy: -166.755 Base-Backbone interact. energy: -0.004 local terms energy: -163.185462 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -52.470 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: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -596.077786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.077786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.180719 (E_RNA) where: Base-Base interactions energy: -430.811 where: short stacking energy: -169.755 Base-Backbone interact. energy: -0.001 local terms energy: -165.368311 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -585.485583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.485583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.796781 (E_RNA) where: Base-Base interactions energy: -432.109 where: short stacking energy: -165.907 Base-Backbone interact. energy: -0.000 local terms energy: -153.687246 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -593.430828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.430828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.719633 (E_RNA) where: Base-Base interactions energy: -432.240 where: short stacking energy: -165.969 Base-Backbone interact. energy: -0.162 local terms energy: -161.317957 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -50.747 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: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -586.940155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.940155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.047366 (E_RNA) where: Base-Base interactions energy: -426.918 where: short stacking energy: -158.300 Base-Backbone interact. energy: 0.230 local terms energy: -160.359345 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -570.657227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.657227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.854321 (E_RNA) where: Base-Base interactions energy: -418.624 where: short stacking energy: -161.171 Base-Backbone interact. energy: -0.213 local terms energy: -152.029193 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -499.763115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.763115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.713884 (E_RNA) where: Base-Base interactions energy: -370.375 where: short stacking energy: -136.211 Base-Backbone interact. energy: -0.648 local terms energy: -129.691529 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -494.440678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.440678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.942490 (E_RNA) where: Base-Base interactions energy: -381.046 where: short stacking energy: -152.197 Base-Backbone interact. energy: -0.576 local terms energy: -137.319834 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -44.197 Dist. restrs. and SS energy: 24.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -470.398833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.398833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.662726 (E_RNA) where: Base-Base interactions energy: -343.273 where: short stacking energy: -119.809 Base-Backbone interact. energy: 0.447 local terms energy: -128.837255 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -604.396950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.396950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.415788 (E_RNA) where: Base-Base interactions energy: -448.446 where: short stacking energy: -173.628 Base-Backbone interact. energy: -0.367 local terms energy: -155.602874 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -599.007236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.007236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.195549 (E_RNA) where: Base-Base interactions energy: -437.645 where: short stacking energy: -168.795 Base-Backbone interact. energy: -0.126 local terms energy: -161.424905 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -590.275062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.275062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.360138 (E_RNA) where: Base-Base interactions energy: -433.722 where: short stacking energy: -168.113 Base-Backbone interact. energy: -0.000 local terms energy: -156.906253 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -52.369 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -579.156876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.156876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.394407 (E_RNA) where: Base-Base interactions energy: -424.571 where: short stacking energy: -171.145 Base-Backbone interact. energy: -0.001 local terms energy: -156.228541 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.406 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -578.779065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.779065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.022124 (E_RNA) where: Base-Base interactions energy: -419.611 where: short stacking energy: -158.539 Base-Backbone interact. energy: 0.325 local terms energy: -159.736321 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -52.144 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: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -583.353648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.353648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.524319 (E_RNA) where: Base-Base interactions energy: -431.771 where: short stacking energy: -164.894 Base-Backbone interact. energy: -0.006 local terms energy: -151.747106 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -52.166 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -567.379382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.379382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.737633 (E_RNA) where: Base-Base interactions energy: -413.483 where: short stacking energy: -160.543 Base-Backbone interact. energy: -0.002 local terms energy: -154.423749 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -499.279260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.279260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.127384 (E_RNA) where: Base-Base interactions energy: -375.124 where: short stacking energy: -132.884 Base-Backbone interact. energy: -0.482 local terms energy: -128.520960 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 4.848 (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: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -501.561868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.561868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.600495 (E_RNA) where: Base-Base interactions energy: -383.350 where: short stacking energy: -152.993 Base-Backbone interact. energy: -0.014 local terms energy: -145.236225 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -46.345 Dist. restrs. and SS energy: 27.039 (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: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -479.811718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.811718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.979934 (E_RNA) where: Base-Base interactions energy: -352.912 where: short stacking energy: -127.201 Base-Backbone interact. energy: 2.168 local terms energy: -132.235042 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -32.315 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -599.825549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.825549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.972017 (E_RNA) where: Base-Base interactions energy: -436.986 where: short stacking energy: -166.024 Base-Backbone interact. energy: -0.001 local terms energy: -162.984328 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -604.980621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.980621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.140596 (E_RNA) where: Base-Base interactions energy: -439.009 where: short stacking energy: -167.938 Base-Backbone interact. energy: -0.002 local terms energy: -166.129789 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -50.827 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: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -598.110669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.110669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.223065 (E_RNA) where: Base-Base interactions energy: -438.940 where: short stacking energy: -170.458 Base-Backbone interact. energy: -0.003 local terms energy: -159.279989 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -49.256 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: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -593.562679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.562679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.741625 (E_RNA) where: Base-Base interactions energy: -430.655 where: short stacking energy: -161.677 Base-Backbone interact. energy: -0.041 local terms energy: -163.045763 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -49.938 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: 133 Temperature: 1.100000 Total energy: -586.144127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.144127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.549166 (E_RNA) where: Base-Base interactions energy: -435.002 where: short stacking energy: -167.732 Base-Backbone interact. energy: -0.008 local terms energy: -151.539388 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -52.097 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -581.552790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.552790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.844997 (E_RNA) where: Base-Base interactions energy: -428.372 where: short stacking energy: -164.305 Base-Backbone interact. energy: -0.042 local terms energy: -153.430949 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -570.183215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.183215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.509384 (E_RNA) where: Base-Base interactions energy: -425.470 where: short stacking energy: -159.224 Base-Backbone interact. energy: 0.529 local terms energy: -148.001280 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.433 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -527.586901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.586901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.009336 (E_RNA) where: Base-Base interactions energy: -393.180 where: short stacking energy: -143.487 Base-Backbone interact. energy: 0.087 local terms energy: -134.916281 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -38.171 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: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -502.851520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.851520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.584071 (E_RNA) where: Base-Base interactions energy: -393.763 where: short stacking energy: -156.961 Base-Backbone interact. energy: -0.157 local terms energy: -135.664474 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -45.107 Dist. restrs. and SS energy: 26.733 (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: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -484.227102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.227102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.510126 (E_RNA) where: Base-Base interactions energy: -363.078 where: short stacking energy: -129.708 Base-Backbone interact. energy: -0.630 local terms energy: -120.801623 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -37.068 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: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -600.531572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.531572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.673927 (E_RNA) where: Base-Base interactions energy: -446.245 where: short stacking energy: -171.849 Base-Backbone interact. energy: 0.905 local terms energy: -155.781844 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -597.552997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.552997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.748422 (E_RNA) where: Base-Base interactions energy: -442.782 where: short stacking energy: -170.932 Base-Backbone interact. energy: -0.000 local terms energy: -154.965996 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -47.758 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: 3, replica: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -597.628753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.628753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.802844 (E_RNA) where: Base-Base interactions energy: -434.626 where: short stacking energy: -170.755 Base-Backbone interact. energy: -0.372 local terms energy: -162.805323 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -573.233256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.233256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.563322 (E_RNA) where: Base-Base interactions energy: -430.128 where: short stacking energy: -167.383 Base-Backbone interact. energy: 0.147 local terms energy: -143.581582 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -50.363 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: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -585.443880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.443880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.678503 (E_RNA) where: Base-Base interactions energy: -425.686 where: short stacking energy: -166.432 Base-Backbone interact. energy: -0.008 local terms energy: -159.984481 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -48.611 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: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -574.248468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.248468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.497162 (E_RNA) where: Base-Base interactions energy: -424.988 where: short stacking energy: -163.277 Base-Backbone interact. energy: -0.011 local terms energy: -149.498664 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -47.611 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: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -580.479488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.479488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.075075 (E_RNA) where: Base-Base interactions energy: -427.262 where: short stacking energy: -169.087 Base-Backbone interact. energy: 0.224 local terms energy: -154.565360 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -525.518749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.518749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.124071 (E_RNA) where: Base-Base interactions energy: -398.757 where: short stacking energy: -147.506 Base-Backbone interact. energy: 2.023 local terms energy: -129.389497 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -40.775 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: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -506.454460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.454460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.725415 (E_RNA) where: Base-Base interactions energy: -392.287 where: short stacking energy: -154.315 Base-Backbone interact. energy: -0.157 local terms energy: -140.282078 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 26.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -479.936437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.936437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.126362 (E_RNA) where: Base-Base interactions energy: -364.167 where: short stacking energy: -130.830 Base-Backbone interact. energy: -0.323 local terms energy: -116.636220 where: bonds (distance) C4'-P energy: -12.512 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -610.119878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.119878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.368628 (E_RNA) where: Base-Base interactions energy: -438.052 where: short stacking energy: -171.975 Base-Backbone interact. energy: 0.020 local terms energy: -172.336912 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -52.378 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -600.766071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.766071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.048403 (E_RNA) where: Base-Base interactions energy: -435.446 where: short stacking energy: -163.440 Base-Backbone interact. energy: -0.084 local terms energy: -165.518009 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -52.595 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -602.132574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.132574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.438299 (E_RNA) where: Base-Base interactions energy: -448.464 where: short stacking energy: -175.504 Base-Backbone interact. energy: -0.001 local terms energy: -154.231244 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -52.472 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -593.558252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.558252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.010187 (E_RNA) where: Base-Base interactions energy: -441.002 where: short stacking energy: -169.189 Base-Backbone interact. energy: -0.289 local terms energy: -152.718279 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -50.712 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: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -579.355539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.355539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.949752 (E_RNA) where: Base-Base interactions energy: -440.082 where: short stacking energy: -170.567 Base-Backbone interact. energy: 1.447 local terms energy: -141.314676 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -576.039239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.039239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.305216 (E_RNA) where: Base-Base interactions energy: -417.213 where: short stacking energy: -162.684 Base-Backbone interact. energy: -0.005 local terms energy: -159.086765 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -572.514046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.514046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.676068 (E_RNA) where: Base-Base interactions energy: -420.801 where: short stacking energy: -161.066 Base-Backbone interact. energy: -0.042 local terms energy: -151.833295 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -517.336636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.336636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.176804 (E_RNA) where: Base-Base interactions energy: -391.884 where: short stacking energy: -146.257 Base-Backbone interact. energy: 1.163 local terms energy: -127.456617 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -500.109909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.109909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.073842 (E_RNA) where: Base-Base interactions energy: -390.318 where: short stacking energy: -157.957 Base-Backbone interact. energy: 1.868 local terms energy: -139.623238 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 27.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -475.194707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.194707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.516995 (E_RNA) where: Base-Base interactions energy: -358.194 where: short stacking energy: -136.920 Base-Backbone interact. energy: 1.183 local terms energy: -120.506340 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -603.993936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.993936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.708347 (E_RNA) where: Base-Base interactions energy: -439.524 where: short stacking energy: -172.633 Base-Backbone interact. energy: -0.009 local terms energy: -165.175177 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -596.102143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.102143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.289969 (E_RNA) where: Base-Base interactions energy: -434.297 where: short stacking energy: -167.383 Base-Backbone interact. energy: -0.300 local terms energy: -161.692321 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -595.546831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.546831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.627086 (E_RNA) where: Base-Base interactions energy: -429.703 where: short stacking energy: -163.072 Base-Backbone interact. energy: -0.002 local terms energy: -167.430798 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.509 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -588.320424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.320424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.778698 (E_RNA) where: Base-Base interactions energy: -428.838 where: short stacking energy: -166.418 Base-Backbone interact. energy: -0.004 local terms energy: -159.936232 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -583.120134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.120134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.252732 (E_RNA) where: Base-Base interactions energy: -432.331 where: short stacking energy: -165.121 Base-Backbone interact. energy: -0.010 local terms energy: -150.911307 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -50.186 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: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -577.705234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.705234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.000851 (E_RNA) where: Base-Base interactions energy: -418.924 where: short stacking energy: -156.729 Base-Backbone interact. energy: -0.001 local terms energy: -159.075817 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -575.893854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.893854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.764634 (E_RNA) where: Base-Base interactions energy: -424.349 where: short stacking energy: -165.076 Base-Backbone interact. energy: -0.341 local terms energy: -152.550566 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -507.783087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.783087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.084247 (E_RNA) where: Base-Base interactions energy: -387.882 where: short stacking energy: -144.647 Base-Backbone interact. energy: 3.055 local terms energy: -124.256901 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -38.164 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: 9, replica: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -497.329018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.329018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.234032 (E_RNA) where: Base-Base interactions energy: -364.428 where: short stacking energy: -137.056 Base-Backbone interact. energy: -0.060 local terms energy: -133.746477 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -39.281 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: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -506.736722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.736722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.482086 (E_RNA) where: Base-Base interactions energy: -394.791 where: short stacking energy: -156.381 Base-Backbone interact. energy: -0.043 local terms energy: -138.648006 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 26.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -602.908748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.908748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.387738 (E_RNA) where: Base-Base interactions energy: -433.170 where: short stacking energy: -167.224 Base-Backbone interact. energy: -0.003 local terms energy: -170.435279 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -600.199261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.199261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.350658 (E_RNA) where: Base-Base interactions energy: -440.712 where: short stacking energy: -172.948 Base-Backbone interact. energy: -0.043 local terms energy: -159.595606 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -52.632 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: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -590.547008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.547008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.718761 (E_RNA) where: Base-Base interactions energy: -436.988 where: short stacking energy: -169.741 Base-Backbone interact. energy: -0.002 local terms energy: -153.728301 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -592.478933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.478933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.972558 (E_RNA) where: Base-Base interactions energy: -429.085 where: short stacking energy: -170.344 Base-Backbone interact. energy: -0.150 local terms energy: -163.737207 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -574.775522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.775522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.922862 (E_RNA) where: Base-Base interactions energy: -427.693 where: short stacking energy: -167.240 Base-Backbone interact. energy: -0.003 local terms energy: -147.227000 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -50.786 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: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -570.296729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.296729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.920052 (E_RNA) where: Base-Base interactions energy: -425.184 where: short stacking energy: -164.851 Base-Backbone interact. energy: -0.001 local terms energy: -148.344753 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.609 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -569.679397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.679397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.880606 (E_RNA) where: Base-Base interactions energy: -414.352 where: short stacking energy: -162.780 Base-Backbone interact. energy: -0.170 local terms energy: -155.358620 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -514.531585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.531585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.125554 (E_RNA) where: Base-Base interactions energy: -396.888 where: short stacking energy: -152.570 Base-Backbone interact. energy: 0.931 local terms energy: -119.169382 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -39.656 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: 9, replica: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -478.920215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.920215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.323488 (E_RNA) where: Base-Base interactions energy: -348.964 where: short stacking energy: -129.445 Base-Backbone interact. energy: -0.104 local terms energy: -134.255997 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 4.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -497.920922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.920922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.078200 (E_RNA) where: Base-Base interactions energy: -385.114 where: short stacking energy: -145.320 Base-Backbone interact. energy: -0.017 local terms energy: -141.947155 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -45.705 Dist. restrs. and SS energy: 29.157 (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: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -598.142697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.142697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.485051 (E_RNA) where: Base-Base interactions energy: -437.792 where: short stacking energy: -171.837 Base-Backbone interact. energy: -0.000 local terms energy: -160.692605 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -49.377 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: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -603.591546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.591546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.744572 (E_RNA) where: Base-Base interactions energy: -440.200 where: short stacking energy: -167.153 Base-Backbone interact. energy: -0.002 local terms energy: -163.904548 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -597.018900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.018900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.230935 (E_RNA) where: Base-Base interactions energy: -440.353 where: short stacking energy: -170.559 Base-Backbone interact. energy: -0.158 local terms energy: -156.720110 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -582.473039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.473039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.508637 (E_RNA) where: Base-Base interactions energy: -428.506 where: short stacking energy: -163.737 Base-Backbone interact. energy: -0.190 local terms energy: -153.812854 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -580.455939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.455939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.888774 (E_RNA) where: Base-Base interactions energy: -423.628 where: short stacking energy: -157.791 Base-Backbone interact. energy: -0.001 local terms energy: -158.995038 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.735 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -572.816675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.816675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.166546 (E_RNA) where: Base-Base interactions energy: -427.519 where: short stacking energy: -162.070 Base-Backbone interact. energy: -0.125 local terms energy: -145.522171 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -567.780343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.780343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.045806 (E_RNA) where: Base-Base interactions energy: -414.827 where: short stacking energy: -156.068 Base-Backbone interact. energy: -0.222 local terms energy: -155.326468 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.330 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -517.875894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.875894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.759678 (E_RNA) where: Base-Base interactions energy: -372.627 where: short stacking energy: -139.323 Base-Backbone interact. energy: -1.099 local terms energy: -147.034026 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 2.884 (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: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -490.115632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.115632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.822921 (E_RNA) where: Base-Base interactions energy: -363.969 where: short stacking energy: -135.233 Base-Backbone interact. energy: -0.704 local terms energy: -133.149754 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 7.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -474.805837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.805837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.219534 (E_RNA) where: Base-Base interactions energy: -378.394 where: short stacking energy: -152.376 Base-Backbone interact. energy: -0.132 local terms energy: -122.693664 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -44.095 Dist. restrs. and SS energy: 26.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -598.066359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.066359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.077626 (E_RNA) where: Base-Base interactions energy: -439.524 where: short stacking energy: -169.893 Base-Backbone interact. energy: -0.003 local terms energy: -158.549969 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -600.416850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.416850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.524497 (E_RNA) where: Base-Base interactions energy: -431.027 where: short stacking energy: -165.176 Base-Backbone interact. energy: -0.001 local terms energy: -169.929548 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -601.232758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.232758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.718266 (E_RNA) where: Base-Base interactions energy: -443.448 where: short stacking energy: -170.892 Base-Backbone interact. energy: -0.280 local terms energy: -157.990098 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -597.424595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.424595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.734479 (E_RNA) where: Base-Base interactions energy: -430.094 where: short stacking energy: -168.246 Base-Backbone interact. energy: -0.579 local terms energy: -167.061944 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -577.079661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.079661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.488508 (E_RNA) where: Base-Base interactions energy: -427.202 where: short stacking energy: -162.544 Base-Backbone interact. energy: -0.043 local terms energy: -150.243040 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -49.178 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: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -595.250771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.250771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.371945 (E_RNA) where: Base-Base interactions energy: -436.142 where: short stacking energy: -167.564 Base-Backbone interact. energy: -0.002 local terms energy: -159.228306 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -563.300586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.300586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.010786 (E_RNA) where: Base-Base interactions energy: -413.265 where: short stacking energy: -162.367 Base-Backbone interact. energy: -0.002 local terms energy: -150.743737 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -522.610955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.610955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.019574 (E_RNA) where: Base-Base interactions energy: -394.417 where: short stacking energy: -146.458 Base-Backbone interact. energy: 1.219 local terms energy: -130.822062 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -486.249906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.249906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.047544 (E_RNA) where: Base-Base interactions energy: -365.895 where: short stacking energy: -138.191 Base-Backbone interact. energy: -0.471 local terms energy: -121.681645 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -465.449369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.449369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.631669 (E_RNA) where: Base-Base interactions energy: -377.959 where: short stacking energy: -146.995 Base-Backbone interact. energy: -0.591 local terms energy: -113.082050 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -11.241 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -41.065 Dist. restrs. and SS energy: 26.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -611.189823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.189823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.303149 (E_RNA) where: Base-Base interactions energy: -448.054 where: short stacking energy: -175.060 Base-Backbone interact. energy: -0.005 local terms energy: -163.243935 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -606.263237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.263237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.481431 (E_RNA) where: Base-Base interactions energy: -445.651 where: short stacking energy: -173.178 Base-Backbone interact. energy: -0.003 local terms energy: -160.828010 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -51.111 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: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -599.048819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.048819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.267666 (E_RNA) where: Base-Base interactions energy: -440.552 where: short stacking energy: -169.456 Base-Backbone interact. energy: -0.001 local terms energy: -158.714727 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -50.956 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: 140 Temperature: 1.050000 Total energy: -593.984191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.984191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.247608 (E_RNA) where: Base-Base interactions energy: -438.052 where: short stacking energy: -169.159 Base-Backbone interact. energy: -0.041 local terms energy: -156.154234 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -586.392713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.392713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.530430 (E_RNA) where: Base-Base interactions energy: -433.760 where: short stacking energy: -162.996 Base-Backbone interact. energy: -0.001 local terms energy: -152.769709 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -47.013 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: 140 Temperature: 1.150000 Total energy: -562.534762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.534762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.953970 (E_RNA) where: Base-Base interactions energy: -420.622 where: short stacking energy: -162.533 Base-Backbone interact. energy: -0.633 local terms energy: -142.627805 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -568.851726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.851726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.149692 (E_RNA) where: Base-Base interactions energy: -424.986 where: short stacking energy: -168.801 Base-Backbone interact. energy: -0.054 local terms energy: -145.202249 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -522.928009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.928009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.974087 (E_RNA) where: Base-Base interactions energy: -377.567 where: short stacking energy: -141.399 Base-Backbone interact. energy: 0.746 local terms energy: -147.153267 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -497.791799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.791799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.986127 (E_RNA) where: Base-Base interactions energy: -387.325 where: short stacking energy: -155.889 Base-Backbone interact. energy: -0.083 local terms energy: -136.577948 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 26.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -466.544417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.544417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.652309 (E_RNA) where: Base-Base interactions energy: -335.064 where: short stacking energy: -125.613 Base-Backbone interact. energy: -1.550 local terms energy: -134.038764 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -34.737 Dist. restrs. and SS energy: 4.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -605.470139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.470139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.895649 (E_RNA) where: Base-Base interactions energy: -454.180 where: short stacking energy: -177.403 Base-Backbone interact. energy: -0.001 local terms energy: -151.715257 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -49.155 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: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -606.320775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.320775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.635051 (E_RNA) where: Base-Base interactions energy: -442.834 where: short stacking energy: -172.813 Base-Backbone interact. energy: -0.005 local terms energy: -163.796521 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -595.737363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.737363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.887777 (E_RNA) where: Base-Base interactions energy: -432.261 where: short stacking energy: -173.246 Base-Backbone interact. energy: -0.001 local terms energy: -163.625818 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -589.837678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.837678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.973961 (E_RNA) where: Base-Base interactions energy: -428.127 where: short stacking energy: -159.296 Base-Backbone interact. energy: -0.003 local terms energy: -161.844167 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -52.062 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: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -582.748834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.748834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.214443 (E_RNA) where: Base-Base interactions energy: -430.382 where: short stacking energy: -172.853 Base-Backbone interact. energy: -0.002 local terms energy: -152.830775 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -578.288419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.288419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.526888 (E_RNA) where: Base-Base interactions energy: -418.377 where: short stacking energy: -157.340 Base-Backbone interact. energy: -0.000 local terms energy: -161.337543 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -565.343498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.343498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.467048 (E_RNA) where: Base-Base interactions energy: -417.268 where: short stacking energy: -160.320 Base-Backbone interact. energy: -0.240 local terms energy: -150.382369 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.424 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -513.457759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.457759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.653546 (E_RNA) where: Base-Base interactions energy: -388.869 where: short stacking energy: -145.587 Base-Backbone interact. energy: 0.610 local terms energy: -126.394443 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: 1.196 (S_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: 141 Temperature: 1.300000 Total energy: -502.039939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.039939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.279424 (E_RNA) where: Base-Base interactions energy: -390.395 where: short stacking energy: -145.615 Base-Backbone interact. energy: -0.004 local terms energy: -138.881058 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 27.239 (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: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -481.587080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.587080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.316875 (E_RNA) where: Base-Base interactions energy: -356.073 where: short stacking energy: -122.990 Base-Backbone interact. energy: -0.137 local terms energy: -126.106313 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -36.047 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: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -620.861063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.861063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.986245 (E_RNA) where: Base-Base interactions energy: -449.625 where: short stacking energy: -172.797 Base-Backbone interact. energy: -0.000 local terms energy: -171.361087 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -588.455294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.455294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.528554 (E_RNA) where: Base-Base interactions energy: -434.153 where: short stacking energy: -167.458 Base-Backbone interact. energy: -0.009 local terms energy: -154.957632 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -596.122661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.122661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.203222 (E_RNA) where: Base-Base interactions energy: -434.819 where: short stacking energy: -171.678 Base-Backbone interact. energy: -0.003 local terms energy: -161.381943 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -49.440 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: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -581.028280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.028280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.282426 (E_RNA) where: Base-Base interactions energy: -430.086 where: short stacking energy: -164.532 Base-Backbone interact. energy: -0.001 local terms energy: -151.195883 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -587.745652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.745652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.954715 (E_RNA) where: Base-Base interactions energy: -437.348 where: short stacking energy: -171.644 Base-Backbone interact. energy: -0.001 local terms energy: -150.605519 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -49.414 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: 142 Temperature: 1.150000 Total energy: -578.405278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.405278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.657739 (E_RNA) where: Base-Base interactions energy: -428.677 where: short stacking energy: -168.505 Base-Backbone interact. energy: -0.239 local terms energy: -149.742588 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -49.527 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: 142 Temperature: 1.200000 Total energy: -569.006224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.006224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.744777 (E_RNA) where: Base-Base interactions energy: -429.027 where: short stacking energy: -167.344 Base-Backbone interact. energy: -0.001 local terms energy: -142.089420 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -521.648549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.648549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.046644 (E_RNA) where: Base-Base interactions energy: -378.746 where: short stacking energy: -134.299 Base-Backbone interact. energy: -2.283 local terms energy: -142.016801 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -39.988 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -466.811293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.811293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.587846 (E_RNA) where: Base-Base interactions energy: -339.502 where: short stacking energy: -120.032 Base-Backbone interact. energy: -0.505 local terms energy: -127.580746 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -34.585 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -503.622943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.622943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.046262 (E_RNA) where: Base-Base interactions energy: -384.886 where: short stacking energy: -153.297 Base-Backbone interact. energy: -0.140 local terms energy: -147.020485 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 28.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -606.235641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.235641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.817207 (E_RNA) where: Base-Base interactions energy: -440.528 where: short stacking energy: -173.272 Base-Backbone interact. energy: -0.001 local terms energy: -166.288482 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -51.455 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: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -602.042131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.042131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.190204 (E_RNA) where: Base-Base interactions energy: -438.407 where: short stacking energy: -169.526 Base-Backbone interact. energy: -0.379 local terms energy: -163.403289 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -599.246269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.246269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.502159 (E_RNA) where: Base-Base interactions energy: -445.051 where: short stacking energy: -172.522 Base-Backbone interact. energy: -0.001 local terms energy: -154.502291 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.256 (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: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -579.782926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.782926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.952525 (E_RNA) where: Base-Base interactions energy: -432.689 where: short stacking energy: -166.459 Base-Backbone interact. energy: -0.000 local terms energy: -147.262788 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -580.529949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.529949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.791494 (E_RNA) where: Base-Base interactions energy: -426.113 where: short stacking energy: -162.355 Base-Backbone interact. energy: -0.001 local terms energy: -154.677861 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -564.251506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.251506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.829000 (E_RNA) where: Base-Base interactions energy: -409.739 where: short stacking energy: -157.064 Base-Backbone interact. energy: -0.001 local terms energy: -155.729283 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -569.342019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.342019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.802735 (E_RNA) where: Base-Base interactions energy: -422.605 where: short stacking energy: -165.691 Base-Backbone interact. energy: -0.168 local terms energy: -147.029833 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -501.217549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.217549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.123662 (E_RNA) where: Base-Base interactions energy: -380.233 where: short stacking energy: -140.599 Base-Backbone interact. energy: -0.782 local terms energy: -121.108590 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -489.475720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.475720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.343292 (E_RNA) where: Base-Base interactions energy: -373.253 where: short stacking energy: -138.373 Base-Backbone interact. energy: 0.013 local terms energy: -122.103945 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: 5.868 (S_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: 143 Temperature: 1.350000 Total energy: -486.809594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.809594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.934825 (E_RNA) where: Base-Base interactions energy: -379.392 where: short stacking energy: -139.541 Base-Backbone interact. energy: -0.002 local terms energy: -134.540053 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -43.972 Dist. restrs. and SS energy: 27.125 (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: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -610.369127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.369127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.568811 (E_RNA) where: Base-Base interactions energy: -442.986 where: short stacking energy: -174.351 Base-Backbone interact. energy: -0.001 local terms energy: -167.582229 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -50.714 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: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -599.825368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.825368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.130158 (E_RNA) where: Base-Base interactions energy: -442.644 where: short stacking energy: -170.023 Base-Backbone interact. energy: -0.001 local terms energy: -157.485730 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -48.577 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: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -601.091014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.091014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.176073 (E_RNA) where: Base-Base interactions energy: -447.680 where: short stacking energy: -170.931 Base-Backbone interact. energy: -0.003 local terms energy: -153.493214 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -49.542 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: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -587.432169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.432169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.677865 (E_RNA) where: Base-Base interactions energy: -428.566 where: short stacking energy: -161.592 Base-Backbone interact. energy: -0.003 local terms energy: -159.109562 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -49.274 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: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -589.446270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.446270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.828297 (E_RNA) where: Base-Base interactions energy: -431.931 where: short stacking energy: -171.449 Base-Backbone interact. energy: -0.122 local terms energy: -158.430546 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -573.814492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.814492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.034172 (E_RNA) where: Base-Base interactions energy: -420.828 where: short stacking energy: -165.212 Base-Backbone interact. energy: -0.002 local terms energy: -153.204881 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -559.272014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.272014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.441648 (E_RNA) where: Base-Base interactions energy: -417.301 where: short stacking energy: -162.517 Base-Backbone interact. energy: -0.284 local terms energy: -141.856712 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -47.631 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: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -522.344606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.344606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.245158 (E_RNA) where: Base-Base interactions energy: -393.300 where: short stacking energy: -141.058 Base-Backbone interact. energy: 1.688 local terms energy: -131.633744 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -38.035 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: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -493.449109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.449109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.359219 (E_RNA) where: Base-Base interactions energy: -384.872 where: short stacking energy: -145.696 Base-Backbone interact. energy: -0.071 local terms energy: -136.416371 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -43.197 Dist. restrs. and SS energy: 27.910 (S_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: 144 Temperature: 1.350000 Total energy: -477.992003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.992003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.072414 (E_RNA) where: Base-Base interactions energy: -350.407 where: short stacking energy: -133.818 Base-Backbone interact. energy: -1.470 local terms energy: -129.194869 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -35.203 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -609.074592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.074592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.320545 (E_RNA) where: Base-Base interactions energy: -449.296 where: short stacking energy: -173.204 Base-Backbone interact. energy: -0.043 local terms energy: -159.981415 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -48.754 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: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -603.027927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.027927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.222268 (E_RNA) where: Base-Base interactions energy: -448.793 where: short stacking energy: -173.906 Base-Backbone interact. energy: -0.001 local terms energy: -154.428191 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -600.686012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.686012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.833749 (E_RNA) where: Base-Base interactions energy: -440.081 where: short stacking energy: -174.284 Base-Backbone interact. energy: -0.001 local terms energy: -160.822897 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -594.927883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.927883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.255781 (E_RNA) where: Base-Base interactions energy: -441.864 where: short stacking energy: -174.842 Base-Backbone interact. energy: -0.002 local terms energy: -154.755339 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -584.250536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.250536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.730395 (E_RNA) where: Base-Base interactions energy: -428.622 where: short stacking energy: -167.783 Base-Backbone interact. energy: -0.001 local terms energy: -156.107034 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -573.709862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.709862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.156087 (E_RNA) where: Base-Base interactions energy: -427.292 where: short stacking energy: -161.947 Base-Backbone interact. energy: -0.000 local terms energy: -146.863805 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -47.131 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: 145 Temperature: 1.200000 Total energy: -576.639292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.639292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.327000 (E_RNA) where: Base-Base interactions energy: -423.472 where: short stacking energy: -168.118 Base-Backbone interact. energy: -0.001 local terms energy: -153.854155 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -49.916 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: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -507.037716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.037716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.185755 (E_RNA) where: Base-Base interactions energy: -385.075 where: short stacking energy: -146.741 Base-Backbone interact. energy: -0.015 local terms energy: -151.095665 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 29.148 (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: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -504.862216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.862216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.438593 (E_RNA) where: Base-Base interactions energy: -377.364 where: short stacking energy: -139.707 Base-Backbone interact. energy: -0.878 local terms energy: -128.197048 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -481.617361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.617361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.765791 (E_RNA) where: Base-Base interactions energy: -353.152 where: short stacking energy: -128.130 Base-Backbone interact. energy: -0.299 local terms energy: -129.314772 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -611.390452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.390452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.717217 (E_RNA) where: Base-Base interactions energy: -441.362 where: short stacking energy: -175.452 Base-Backbone interact. energy: -0.239 local terms energy: -170.116230 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -602.874946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.874946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.954633 (E_RNA) where: Base-Base interactions energy: -440.320 where: short stacking energy: -172.349 Base-Backbone interact. energy: -0.003 local terms energy: -162.631510 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -51.241 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: 146 Temperature: 1.000000 Total energy: -592.929911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.929911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.168525 (E_RNA) where: Base-Base interactions energy: -442.931 where: short stacking energy: -171.518 Base-Backbone interact. energy: -0.002 local terms energy: -152.245204 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.009 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -593.120149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.120149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.283034 (E_RNA) where: Base-Base interactions energy: -437.630 where: short stacking energy: -167.412 Base-Backbone interact. energy: -0.001 local terms energy: -155.652271 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -49.919 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: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -577.338339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.338339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.989334 (E_RNA) where: Base-Base interactions energy: -427.473 where: short stacking energy: -161.555 Base-Backbone interact. energy: -0.012 local terms energy: -150.504490 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -49.083 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: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -572.967151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.967151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.128374 (E_RNA) where: Base-Base interactions energy: -428.583 where: short stacking energy: -163.365 Base-Backbone interact. energy: -0.004 local terms energy: -144.541866 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -49.321 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: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -565.860795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.860795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.470347 (E_RNA) where: Base-Base interactions energy: -414.107 where: short stacking energy: -157.418 Base-Backbone interact. energy: -0.005 local terms energy: -152.358925 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -48.752 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: 146 Temperature: 1.250000 Total energy: -500.462434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.462434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.662341 (E_RNA) where: Base-Base interactions energy: -384.595 where: short stacking energy: -153.648 Base-Backbone interact. energy: -0.016 local terms energy: -142.051537 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 26.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -490.064094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.064094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.834964 (E_RNA) where: Base-Base interactions energy: -365.526 where: short stacking energy: -137.740 Base-Backbone interact. energy: -0.203 local terms energy: -128.105849 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -36.072 Dist. restrs. and SS energy: 3.771 (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: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -507.882569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.882569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.126754 (E_RNA) where: Base-Base interactions energy: -376.527 where: short stacking energy: -138.623 Base-Backbone interact. energy: -0.616 local terms energy: -131.983643 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: 1.244 (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: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -613.011590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.011590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.120484 (E_RNA) where: Base-Base interactions energy: -436.956 where: short stacking energy: -167.038 Base-Backbone interact. energy: -0.001 local terms energy: -176.163630 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -52.722 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -603.263816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.263816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.296429 (E_RNA) where: Base-Base interactions energy: -441.161 where: short stacking energy: -170.060 Base-Backbone interact. energy: -0.041 local terms energy: -163.709960 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -601.647227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.647227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.832583 (E_RNA) where: Base-Base interactions energy: -437.992 where: short stacking energy: -172.104 Base-Backbone interact. energy: -0.004 local terms energy: -163.836975 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -586.023691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.023691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.352185 (E_RNA) where: Base-Base interactions energy: -429.521 where: short stacking energy: -167.159 Base-Backbone interact. energy: -0.006 local terms energy: -156.824961 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -48.648 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: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -592.151462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.151462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.536351 (E_RNA) where: Base-Base interactions energy: -426.833 where: short stacking energy: -169.155 Base-Backbone interact. energy: -0.001 local terms energy: -165.701726 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -575.655554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.655554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.053305 (E_RNA) where: Base-Base interactions energy: -422.384 where: short stacking energy: -159.344 Base-Backbone interact. energy: -0.124 local terms energy: -153.545290 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -49.787 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: 147 Temperature: 1.200000 Total energy: -562.386944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.386944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.648524 (E_RNA) where: Base-Base interactions energy: -421.775 where: short stacking energy: -164.339 Base-Backbone interact. energy: -0.000 local terms energy: -140.873645 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -12.150 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -496.969206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.969206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.462309 (E_RNA) where: Base-Base interactions energy: -374.353 where: short stacking energy: -140.964 Base-Backbone interact. energy: 0.563 local terms energy: -124.672620 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -36.752 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: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -493.834059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.834059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.351508 (E_RNA) where: Base-Base interactions energy: -381.168 where: short stacking energy: -146.942 Base-Backbone interact. energy: -0.001 local terms energy: -138.182333 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: 25.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -499.114241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.114241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.252736 (E_RNA) where: Base-Base interactions energy: -373.568 where: short stacking energy: -131.461 Base-Backbone interact. energy: 2.104 local terms energy: -128.788735 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -40.382 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -608.494447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.494447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.972730 (E_RNA) where: Base-Base interactions energy: -439.008 where: short stacking energy: -167.365 Base-Backbone interact. energy: -0.157 local terms energy: -169.808007 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -610.713783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.713783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.860501 (E_RNA) where: Base-Base interactions energy: -442.796 where: short stacking energy: -168.599 Base-Backbone interact. energy: -0.007 local terms energy: -168.057478 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -51.091 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: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -598.212529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.212529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.525286 (E_RNA) where: Base-Base interactions energy: -440.589 where: short stacking energy: -169.073 Base-Backbone interact. energy: -0.175 local terms energy: -157.762115 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -593.794666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.794666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.047489 (E_RNA) where: Base-Base interactions energy: -434.655 where: short stacking energy: -168.513 Base-Backbone interact. energy: -0.002 local terms energy: -159.391077 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -577.010627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.010627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.299612 (E_RNA) where: Base-Base interactions energy: -425.968 where: short stacking energy: -162.850 Base-Backbone interact. energy: -0.005 local terms energy: -151.326567 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -49.123 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: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -574.837557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.837557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.359042 (E_RNA) where: Base-Base interactions energy: -428.627 where: short stacking energy: -167.820 Base-Backbone interact. energy: -0.292 local terms energy: -146.887612 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.521 (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: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -560.314030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.314030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.667234 (E_RNA) where: Base-Base interactions energy: -413.990 where: short stacking energy: -158.882 Base-Backbone interact. energy: -0.006 local terms energy: -146.671102 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -502.828604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.828604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.713051 (E_RNA) where: Base-Base interactions energy: -368.753 where: short stacking energy: -137.326 Base-Backbone interact. energy: 0.570 local terms energy: -136.530237 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -39.371 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: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -501.447162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.447162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.824074 (E_RNA) where: Base-Base interactions energy: -381.269 where: short stacking energy: -140.770 Base-Backbone interact. energy: -0.105 local terms energy: -121.450647 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -13.356 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -40.269 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -475.759527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.759527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.629189 (E_RNA) where: Base-Base interactions energy: -367.154 where: short stacking energy: -143.309 Base-Backbone interact. energy: -0.039 local terms energy: -133.870722 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -44.194 Dist. restrs. and SS energy: 24.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -608.569924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.569924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.044888 (E_RNA) where: Base-Base interactions energy: -445.632 where: short stacking energy: -172.824 Base-Backbone interact. energy: -0.042 local terms energy: -163.371396 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -52.108 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -601.921491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.921491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.224685 (E_RNA) where: Base-Base interactions energy: -440.309 where: short stacking energy: -172.857 Base-Backbone interact. energy: -0.001 local terms energy: -161.915506 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -592.396237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.396237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.670561 (E_RNA) where: Base-Base interactions energy: -438.768 where: short stacking energy: -169.048 Base-Backbone interact. energy: -0.000 local terms energy: -153.902078 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -598.938914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.938914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.191904 (E_RNA) where: Base-Base interactions energy: -440.669 where: short stacking energy: -170.110 Base-Backbone interact. energy: -0.289 local terms energy: -158.234265 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -583.892202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.892202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.259512 (E_RNA) where: Base-Base interactions energy: -429.448 where: short stacking energy: -166.633 Base-Backbone interact. energy: -0.001 local terms energy: -154.810138 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -50.219 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: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -573.646408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.646408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.762739 (E_RNA) where: Base-Base interactions energy: -419.623 where: short stacking energy: -161.553 Base-Backbone interact. energy: -0.419 local terms energy: -153.759029 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -552.089991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.089991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.963017 (E_RNA) where: Base-Base interactions energy: -405.711 where: short stacking energy: -160.858 Base-Backbone interact. energy: -0.006 local terms energy: -147.246496 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -45.426 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -513.465803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.465803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.047931 (E_RNA) where: Base-Base interactions energy: -380.954 where: short stacking energy: -138.045 Base-Backbone interact. energy: 1.286 local terms energy: -134.380760 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -39.557 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -486.124643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.124643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.343535 (E_RNA) where: Base-Base interactions energy: -362.601 where: short stacking energy: -129.291 Base-Backbone interact. energy: -0.361 local terms energy: -126.380831 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -38.211 Dist. restrs. and SS energy: 3.219 (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: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -462.834247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.834247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.588998 (E_RNA) where: Base-Base interactions energy: -373.747 where: short stacking energy: -146.450 Base-Backbone interact. energy: 0.031 local terms energy: -121.872715 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -44.056 Dist. restrs. and SS energy: 32.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -606.524686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.524686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.142581 (E_RNA) where: Base-Base interactions energy: -441.422 where: short stacking energy: -174.311 Base-Backbone interact. energy: -0.001 local terms energy: -165.718973 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -600.348670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.348670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.571317 (E_RNA) where: Base-Base interactions energy: -438.552 where: short stacking energy: -173.796 Base-Backbone interact. energy: -0.001 local terms energy: -162.018106 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -52.914 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: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -594.862304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.862304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.147320 (E_RNA) where: Base-Base interactions energy: -433.775 where: short stacking energy: -166.002 Base-Backbone interact. energy: -0.004 local terms energy: -162.962877 where: bonds (distance) C4'-P energy: -32.841 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.594 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -588.783742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.783742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.081268 (E_RNA) where: Base-Base interactions energy: -425.126 where: short stacking energy: -167.252 Base-Backbone interact. energy: -0.000 local terms energy: -163.955368 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -51.823 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: 150 Temperature: 1.100000 Total energy: -581.585834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.585834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.858872 (E_RNA) where: Base-Base interactions energy: -434.172 where: short stacking energy: -164.724 Base-Backbone interact. energy: -0.002 local terms energy: -148.130799 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -574.277621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.277621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.419761 (E_RNA) where: Base-Base interactions energy: -424.776 where: short stacking energy: -160.718 Base-Backbone interact. energy: -0.172 local terms energy: -149.471080 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -45.450 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: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -571.222233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.222233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.729173 (E_RNA) where: Base-Base interactions energy: -429.643 where: short stacking energy: -159.079 Base-Backbone interact. energy: -0.000 local terms energy: -142.085995 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -46.437 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -505.888854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.888854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.647618 (E_RNA) where: Base-Base interactions energy: -367.281 where: short stacking energy: -143.470 Base-Backbone interact. energy: -0.246 local terms energy: -145.120351 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 6.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -501.411440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.411440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.971784 (E_RNA) where: Base-Base interactions energy: -373.285 where: short stacking energy: -135.254 Base-Backbone interact. energy: 5.267 local terms energy: -135.953320 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -498.076817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.076817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.993863 (E_RNA) where: Base-Base interactions energy: -388.523 where: short stacking energy: -152.830 Base-Backbone interact. energy: 1.424 local terms energy: -139.895210 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 28.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -615.395311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.395311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.587303 (E_RNA) where: Base-Base interactions energy: -445.412 where: short stacking energy: -177.958 Base-Backbone interact. energy: -0.003 local terms energy: -170.172702 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -606.970345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.970345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.087885 (E_RNA) where: Base-Base interactions energy: -440.615 where: short stacking energy: -172.830 Base-Backbone interact. energy: -0.003 local terms energy: -166.577014 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -591.982831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.982831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.122533 (E_RNA) where: Base-Base interactions energy: -440.052 where: short stacking energy: -170.796 Base-Backbone interact. energy: -0.006 local terms energy: -152.063742 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -585.917372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.917372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.183930 (E_RNA) where: Base-Base interactions energy: -434.238 where: short stacking energy: -167.017 Base-Backbone interact. energy: -0.005 local terms energy: -153.613128 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.672 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -589.079634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.079634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.272220 (E_RNA) where: Base-Base interactions energy: -437.278 where: short stacking energy: -170.865 Base-Backbone interact. energy: -0.239 local terms energy: -151.755971 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -578.467676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.467676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.886060 (E_RNA) where: Base-Base interactions energy: -429.996 where: short stacking energy: -160.158 Base-Backbone interact. energy: -0.001 local terms energy: -148.888954 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -47.607 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: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -572.447535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.447535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.557065 (E_RNA) where: Base-Base interactions energy: -415.557 where: short stacking energy: -158.766 Base-Backbone interact. energy: -0.413 local terms energy: -156.587381 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -511.128651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.128651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.347568 (E_RNA) where: Base-Base interactions energy: -379.020 where: short stacking energy: -141.491 Base-Backbone interact. energy: 0.098 local terms energy: -135.426114 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -483.392064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.392064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.285370 (E_RNA) where: Base-Base interactions energy: -364.280 where: short stacking energy: -140.413 Base-Backbone interact. energy: 4.621 local terms energy: -124.626801 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -485.735476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.735476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.246577 (E_RNA) where: Base-Base interactions energy: -386.458 where: short stacking energy: -150.621 Base-Backbone interact. energy: -0.034 local terms energy: -123.754302 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -46.299 Dist. restrs. and SS energy: 24.511 (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: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -606.479853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.479853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.610916 (E_RNA) where: Base-Base interactions energy: -438.335 where: short stacking energy: -168.772 Base-Backbone interact. energy: -0.001 local terms energy: -168.274852 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -52.311 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: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -611.254564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.254564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.325887 (E_RNA) where: Base-Base interactions energy: -443.985 where: short stacking energy: -169.148 Base-Backbone interact. energy: -0.000 local terms energy: -167.340773 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -51.943 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -588.247071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.247071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.524425 (E_RNA) where: Base-Base interactions energy: -433.850 where: short stacking energy: -167.973 Base-Backbone interact. energy: -0.008 local terms energy: -154.665854 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -591.695627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.695627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.942126 (E_RNA) where: Base-Base interactions energy: -436.057 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.239 local terms energy: -155.704042 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -593.116527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.116527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.423733 (E_RNA) where: Base-Base interactions energy: -432.496 where: short stacking energy: -171.656 Base-Backbone interact. energy: -0.003 local terms energy: -160.924117 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -49.473 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: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -568.618643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.618643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.102048 (E_RNA) where: Base-Base interactions energy: -425.632 where: short stacking energy: -165.600 Base-Backbone interact. energy: -0.018 local terms energy: -143.452218 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -574.708878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.708878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.838088 (E_RNA) where: Base-Base interactions energy: -428.994 where: short stacking energy: -163.584 Base-Backbone interact. energy: -0.239 local terms energy: -145.605039 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -507.463511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.463511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.185436 (E_RNA) where: Base-Base interactions energy: -375.225 where: short stacking energy: -135.698 Base-Backbone interact. energy: 1.120 local terms energy: -135.080251 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -34.957 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -483.394236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.394236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.982606 (E_RNA) where: Base-Base interactions energy: -380.247 where: short stacking energy: -153.816 Base-Backbone interact. energy: 0.280 local terms energy: -130.016043 where: bonds (distance) C4'-P energy: -10.567 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -46.614 Dist. restrs. and SS energy: 26.588 (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: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -474.436796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.436796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.159792 (E_RNA) where: Base-Base interactions energy: -360.708 where: short stacking energy: -128.981 Base-Backbone interact. energy: 0.821 local terms energy: -118.273297 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 3.723 (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: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -604.627918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.627918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.806443 (E_RNA) where: Base-Base interactions energy: -441.488 where: short stacking energy: -172.080 Base-Backbone interact. energy: -0.003 local terms energy: -163.314795 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -51.861 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: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -610.497644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.497644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.944870 (E_RNA) where: Base-Base interactions energy: -444.870 where: short stacking energy: -174.844 Base-Backbone interact. energy: -0.001 local terms energy: -166.073742 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -589.161989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.161989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.519984 (E_RNA) where: Base-Base interactions energy: -434.383 where: short stacking energy: -169.051 Base-Backbone interact. energy: -0.008 local terms energy: -155.129020 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -589.787846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.787846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.090653 (E_RNA) where: Base-Base interactions energy: -429.057 where: short stacking energy: -165.634 Base-Backbone interact. energy: -0.001 local terms energy: -161.032232 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -52.332 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: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -580.643859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.643859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.038378 (E_RNA) where: Base-Base interactions energy: -426.274 where: short stacking energy: -162.344 Base-Backbone interact. energy: -0.001 local terms energy: -154.763762 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -50.215 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: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -578.986304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.986304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.202317 (E_RNA) where: Base-Base interactions energy: -427.175 where: short stacking energy: -161.294 Base-Backbone interact. energy: -0.002 local terms energy: -152.026163 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -562.832358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.832358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.359985 (E_RNA) where: Base-Base interactions energy: -417.373 where: short stacking energy: -164.024 Base-Backbone interact. energy: -0.007 local terms energy: -145.980027 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -49.260 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: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -500.637712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.637712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.935783 (E_RNA) where: Base-Base interactions energy: -386.940 where: short stacking energy: -153.007 Base-Backbone interact. energy: -0.003 local terms energy: -142.992129 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -44.905 Dist. restrs. and SS energy: 29.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -506.012844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.012844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.194858 (E_RNA) where: Base-Base interactions energy: -382.322 where: short stacking energy: -145.266 Base-Backbone interact. energy: 1.623 local terms energy: -128.496224 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 3.182 (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: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -490.020098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.020098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.286555 (E_RNA) where: Base-Base interactions energy: -365.567 where: short stacking energy: -132.516 Base-Backbone interact. energy: 1.733 local terms energy: -126.453161 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -37.861 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: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -619.296614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.296614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.365082 (E_RNA) where: Base-Base interactions energy: -457.520 where: short stacking energy: -179.396 Base-Backbone interact. energy: -0.001 local terms energy: -161.844349 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -601.432704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.432704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.507991 (E_RNA) where: Base-Base interactions energy: -433.872 where: short stacking energy: -166.611 Base-Backbone interact. energy: -0.000 local terms energy: -167.635445 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -36.564 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -50.050 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: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -590.738690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.738690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.142529 (E_RNA) where: Base-Base interactions energy: -430.742 where: short stacking energy: -167.820 Base-Backbone interact. energy: -0.240 local terms energy: -160.160080 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -49.132 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: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -590.514563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.514563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.718115 (E_RNA) where: Base-Base interactions energy: -425.842 where: short stacking energy: -162.523 Base-Backbone interact. energy: -0.001 local terms energy: -164.874487 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -51.302 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: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -600.878245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.878245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.089339 (E_RNA) where: Base-Base interactions energy: -436.075 where: short stacking energy: -171.567 Base-Backbone interact. energy: -0.002 local terms energy: -165.012326 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -577.656010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.656010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.914573 (E_RNA) where: Base-Base interactions energy: -428.255 where: short stacking energy: -166.922 Base-Backbone interact. energy: -0.001 local terms energy: -149.658535 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -48.255 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: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -554.565233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.565233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.783000 (E_RNA) where: Base-Base interactions energy: -412.099 where: short stacking energy: -158.441 Base-Backbone interact. energy: -0.218 local terms energy: -142.466233 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -482.511680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.511680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.593993 (E_RNA) where: Base-Base interactions energy: -370.549 where: short stacking energy: -140.381 Base-Backbone interact. energy: -0.595 local terms energy: -136.336481 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -44.528 Dist. restrs. and SS energy: 24.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -486.647419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.647419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.976304 (E_RNA) where: Base-Base interactions energy: -363.233 where: short stacking energy: -138.169 Base-Backbone interact. energy: -1.179 local terms energy: -125.564659 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -41.049 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -489.361762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.361762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.112973 (E_RNA) where: Base-Base interactions energy: -386.386 where: short stacking energy: -138.199 Base-Backbone interact. energy: 0.345 local terms energy: -104.072192 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -37.958 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: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -611.951407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.951407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.195942 (E_RNA) where: Base-Base interactions energy: -444.877 where: short stacking energy: -168.759 Base-Backbone interact. energy: -0.005 local terms energy: -167.313660 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -52.405 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: 155 Temperature: 0.950000 Total energy: -592.568863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.568863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.752269 (E_RNA) where: Base-Base interactions energy: -441.088 where: short stacking energy: -172.187 Base-Backbone interact. energy: -0.001 local terms energy: -151.663489 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -585.608866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.608866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.103519 (E_RNA) where: Base-Base interactions energy: -435.304 where: short stacking energy: -170.963 Base-Backbone interact. energy: -0.043 local terms energy: -150.756377 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -49.408 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: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -586.302585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.302585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.612405 (E_RNA) where: Base-Base interactions energy: -434.961 where: short stacking energy: -165.766 Base-Backbone interact. energy: -0.042 local terms energy: -151.610207 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -582.524839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.524839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.893628 (E_RNA) where: Base-Base interactions energy: -424.436 where: short stacking energy: -161.132 Base-Backbone interact. energy: -0.010 local terms energy: -158.448505 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -584.312746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.312746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.507450 (E_RNA) where: Base-Base interactions energy: -430.292 where: short stacking energy: -165.071 Base-Backbone interact. energy: -0.000 local terms energy: -154.215188 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -49.098 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: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -567.300928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.300928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.604699 (E_RNA) where: Base-Base interactions energy: -424.177 where: short stacking energy: -162.610 Base-Backbone interact. energy: -0.002 local terms energy: -143.425595 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -49.388 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: 155 Temperature: 1.250000 Total energy: -484.232606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.232606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.912081 (E_RNA) where: Base-Base interactions energy: -377.063 where: short stacking energy: -147.770 Base-Backbone interact. energy: -0.240 local terms energy: -132.608463 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 25.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -512.880615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.880615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.787105 (E_RNA) where: Base-Base interactions energy: -375.904 where: short stacking energy: -142.282 Base-Backbone interact. energy: -2.021 local terms energy: -138.862152 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -36.442 Dist. restrs. and SS energy: 3.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -483.906932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.906932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.924702 (E_RNA) where: Base-Base interactions energy: -346.897 where: short stacking energy: -132.150 Base-Backbone interact. energy: 0.775 local terms energy: -142.802932 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 5.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -596.528314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.528314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.626594 (E_RNA) where: Base-Base interactions energy: -435.153 where: short stacking energy: -169.242 Base-Backbone interact. energy: -0.022 local terms energy: -161.482931 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -608.061896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.061896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.378263 (E_RNA) where: Base-Base interactions energy: -447.085 where: short stacking energy: -173.956 Base-Backbone interact. energy: -0.002 local terms energy: -161.291406 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -52.476 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: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -595.054592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.054592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.453877 (E_RNA) where: Base-Base interactions energy: -437.226 where: short stacking energy: -172.056 Base-Backbone interact. energy: -0.000 local terms energy: -158.227444 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -585.140138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.140138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.286198 (E_RNA) where: Base-Base interactions energy: -436.263 where: short stacking energy: -168.167 Base-Backbone interact. energy: 0.210 local terms energy: -149.233110 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -48.895 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: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -586.822466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.822466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.382951 (E_RNA) where: Base-Base interactions energy: -426.215 where: short stacking energy: -165.119 Base-Backbone interact. energy: -0.122 local terms energy: -161.046459 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -591.555113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.555113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.797340 (E_RNA) where: Base-Base interactions energy: -435.896 where: short stacking energy: -170.176 Base-Backbone interact. energy: -0.000 local terms energy: -155.901247 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -581.411383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.411383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.750854 (E_RNA) where: Base-Base interactions energy: -429.706 where: short stacking energy: -164.946 Base-Backbone interact. energy: -0.003 local terms energy: -152.041430 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -47.289 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: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -489.980965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.980965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.817871 (E_RNA) where: Base-Base interactions energy: -377.948 where: short stacking energy: -149.875 Base-Backbone interact. energy: -0.001 local terms energy: -139.869382 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: 27.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -491.735909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.735909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.738215 (E_RNA) where: Base-Base interactions energy: -362.645 where: short stacking energy: -135.372 Base-Backbone interact. energy: -0.233 local terms energy: -132.860345 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -485.451678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.451678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.542344 (E_RNA) where: Base-Base interactions energy: -358.838 where: short stacking energy: -130.887 Base-Backbone interact. energy: -0.359 local terms energy: -133.345366 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -38.609 Dist. restrs. and SS energy: 7.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -596.906118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.906118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.012776 (E_RNA) where: Base-Base interactions energy: -439.432 where: short stacking energy: -163.404 Base-Backbone interact. energy: -0.003 local terms energy: -157.578416 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -49.469 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: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -604.777138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.777138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.980946 (E_RNA) where: Base-Base interactions energy: -436.946 where: short stacking energy: -175.319 Base-Backbone interact. energy: -0.016 local terms energy: -168.019005 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -50.955 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: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -594.754148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.754148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.921898 (E_RNA) where: Base-Base interactions energy: -433.043 where: short stacking energy: -172.216 Base-Backbone interact. energy: -0.010 local terms energy: -161.868776 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -47.194 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: 157 Temperature: 1.050000 Total energy: -580.232183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.232183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.451128 (E_RNA) where: Base-Base interactions energy: -421.024 where: short stacking energy: -166.500 Base-Backbone interact. energy: -0.123 local terms energy: -159.304025 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -572.286032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.286032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.664411 (E_RNA) where: Base-Base interactions energy: -415.717 where: short stacking energy: -165.208 Base-Backbone interact. energy: -0.048 local terms energy: -156.899804 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -46.287 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: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -578.482222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.482222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.878929 (E_RNA) where: Base-Base interactions energy: -428.073 where: short stacking energy: -166.740 Base-Backbone interact. energy: -0.000 local terms energy: -150.805381 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -49.575 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: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -565.605413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.605413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.979291 (E_RNA) where: Base-Base interactions energy: -424.652 where: short stacking energy: -164.206 Base-Backbone interact. energy: -0.020 local terms energy: -141.306885 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -505.445159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.445159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.881566 (E_RNA) where: Base-Base interactions energy: -378.805 where: short stacking energy: -135.229 Base-Backbone interact. energy: 3.828 local terms energy: -134.904013 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -36.978 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: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -489.014587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.014587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.134289 (E_RNA) where: Base-Base interactions energy: -385.421 where: short stacking energy: -150.561 Base-Backbone interact. energy: -0.000 local terms energy: -133.713543 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -44.914 Dist. restrs. and SS energy: 30.120 (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: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -507.369230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.369230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.318917 (E_RNA) where: Base-Base interactions energy: -386.719 where: short stacking energy: -145.939 Base-Backbone interact. energy: 1.470 local terms energy: -123.069920 where: bonds (distance) C4'-P energy: -11.871 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -40.275 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -612.265197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.265197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.276532 (E_RNA) where: Base-Base interactions energy: -445.292 where: short stacking energy: -172.534 Base-Backbone interact. energy: -0.001 local terms energy: -166.984322 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -593.387863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.387863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.608143 (E_RNA) where: Base-Base interactions energy: -434.924 where: short stacking energy: -166.039 Base-Backbone interact. energy: -0.003 local terms energy: -158.681303 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -49.568 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: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -599.066777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.066777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.445972 (E_RNA) where: Base-Base interactions energy: -437.446 where: short stacking energy: -174.303 Base-Backbone interact. energy: -0.000 local terms energy: -161.999935 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -49.680 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: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -583.140677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.140677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.457987 (E_RNA) where: Base-Base interactions energy: -432.046 where: short stacking energy: -169.804 Base-Backbone interact. energy: -0.001 local terms energy: -151.410956 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -48.739 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: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -579.018369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.018369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.736053 (E_RNA) where: Base-Base interactions energy: -430.786 where: short stacking energy: -167.314 Base-Backbone interact. energy: -0.244 local terms energy: -148.705235 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -48.413 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: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -564.632582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.632582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.852620 (E_RNA) where: Base-Base interactions energy: -417.607 where: short stacking energy: -155.332 Base-Backbone interact. energy: -0.221 local terms energy: -147.024899 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -577.050133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.050133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.428902 (E_RNA) where: Base-Base interactions energy: -435.575 where: short stacking energy: -169.371 Base-Backbone interact. energy: -0.004 local terms energy: -141.850183 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -47.777 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: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -502.563656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.563656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.729892 (E_RNA) where: Base-Base interactions energy: -374.233 where: short stacking energy: -136.663 Base-Backbone interact. energy: 2.312 local terms energy: -130.809009 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -37.758 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: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -494.707651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.707651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.323117 (E_RNA) where: Base-Base interactions energy: -369.105 where: short stacking energy: -133.009 Base-Backbone interact. energy: -1.044 local terms energy: -125.173265 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -36.735 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: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -496.183255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.183255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.116110 (E_RNA) where: Base-Base interactions energy: -382.356 where: short stacking energy: -156.418 Base-Backbone interact. energy: -0.321 local terms energy: -143.439022 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: 29.933 (S_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: -604.696578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.696578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.950028 (E_RNA) where: Base-Base interactions energy: -435.787 where: short stacking energy: -168.130 Base-Backbone interact. energy: -0.003 local terms energy: -169.160639 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -597.211256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.211256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.347784 (E_RNA) where: Base-Base interactions energy: -439.973 where: short stacking energy: -167.575 Base-Backbone interact. energy: -0.002 local terms energy: -157.373352 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -604.714117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.714117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.869922 (E_RNA) where: Base-Base interactions energy: -435.919 where: short stacking energy: -169.282 Base-Backbone interact. energy: -0.005 local terms energy: -168.946106 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -52.579 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: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -585.610699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.610699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.058880 (E_RNA) where: Base-Base interactions energy: -418.492 where: short stacking energy: -161.452 Base-Backbone interact. energy: -0.000 local terms energy: -167.566683 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -50.231 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: 159 Temperature: 1.100000 Total energy: -589.583301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.583301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.724428 (E_RNA) where: Base-Base interactions energy: -436.924 where: short stacking energy: -172.176 Base-Backbone interact. energy: -0.001 local terms energy: -152.799235 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -575.825752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.825752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.119776 (E_RNA) where: Base-Base interactions energy: -429.518 where: short stacking energy: -167.492 Base-Backbone interact. energy: -0.001 local terms energy: -146.825730 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -562.701967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.701967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.882446 (E_RNA) where: Base-Base interactions energy: -413.998 where: short stacking energy: -152.965 Base-Backbone interact. energy: -0.002 local terms energy: -148.883040 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -46.531 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: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -517.279479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.279479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.086783 (E_RNA) where: Base-Base interactions energy: -383.613 where: short stacking energy: -131.976 Base-Backbone interact. energy: -0.483 local terms energy: -133.990808 where: bonds (distance) C4'-P energy: -11.370 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -38.738 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: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -506.897051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.897051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.443354 (E_RNA) where: Base-Base interactions energy: -374.533 where: short stacking energy: -141.442 Base-Backbone interact. energy: 0.344 local terms energy: -135.255086 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -35.039 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -486.555298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.555298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.557104 (E_RNA) where: Base-Base interactions energy: -383.703 where: short stacking energy: -148.934 Base-Backbone interact. energy: -0.263 local terms energy: -132.591268 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -45.347 Dist. restrs. and SS energy: 30.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -610.342294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.342294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.057809 (E_RNA) where: Base-Base interactions energy: -439.264 where: short stacking energy: -173.262 Base-Backbone interact. energy: -0.279 local terms energy: -171.514512 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -52.191 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -610.117946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.117946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.328535 (E_RNA) where: Base-Base interactions energy: -440.842 where: short stacking energy: -169.758 Base-Backbone interact. energy: -0.003 local terms energy: -169.483759 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -49.788 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: 160 Temperature: 1.000000 Total energy: -592.469479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.469479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.743275 (E_RNA) where: Base-Base interactions energy: -432.392 where: short stacking energy: -168.777 Base-Backbone interact. energy: -0.156 local terms energy: -160.195235 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -590.578555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.578555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.838359 (E_RNA) where: Base-Base interactions energy: -433.443 where: short stacking energy: -167.582 Base-Backbone interact. energy: -0.002 local terms energy: -157.393958 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -581.833119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.833119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.227472 (E_RNA) where: Base-Base interactions energy: -429.655 where: short stacking energy: -162.261 Base-Backbone interact. energy: -0.588 local terms energy: -152.139138 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -579.626416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.626416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.862596 (E_RNA) where: Base-Base interactions energy: -424.930 where: short stacking energy: -162.872 Base-Backbone interact. energy: -0.001 local terms energy: -154.931706 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -560.179472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.179472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.744415 (E_RNA) where: Base-Base interactions energy: -420.419 where: short stacking energy: -163.945 Base-Backbone interact. energy: -0.001 local terms energy: -140.324512 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -13.754 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -48.390 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: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -507.074587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.074587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.303440 (E_RNA) where: Base-Base interactions energy: -386.677 where: short stacking energy: -138.860 Base-Backbone interact. energy: 1.581 local terms energy: -122.207348 where: bonds (distance) C4'-P energy: -10.076 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -501.511156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.511156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.982285 (E_RNA) where: Base-Base interactions energy: -390.810 where: short stacking energy: -155.782 Base-Backbone interact. energy: -0.021 local terms energy: -136.552431 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -44.603 Dist. restrs. and SS energy: 25.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -483.552022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.552022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.055237 (E_RNA) where: Base-Base interactions energy: -354.420 where: short stacking energy: -131.800 Base-Backbone interact. energy: 0.720 local terms energy: -135.515167 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 3.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.160 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -616.286458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.286458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.624774 (E_RNA) where: Base-Base interactions energy: -446.989 where: short stacking energy: -175.746 Base-Backbone interact. energy: -0.002 local terms energy: -169.634144 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -52.218 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -605.094707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.094707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.311411 (E_RNA) where: Base-Base interactions energy: -435.698 where: short stacking energy: -169.509 Base-Backbone interact. energy: -0.249 local terms energy: -169.364115 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -50.504 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: 161 Temperature: 1.000000 Total energy: -607.884654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.884654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.978235 (E_RNA) where: Base-Base interactions energy: -442.640 where: short stacking energy: -168.968 Base-Backbone interact. energy: 0.221 local terms energy: -165.559228 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -52.530 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: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -585.119356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.119356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.165236 (E_RNA) where: Base-Base interactions energy: -433.023 where: short stacking energy: -164.125 Base-Backbone interact. energy: -0.001 local terms energy: -152.202449 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -582.296095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.296095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.453474 (E_RNA) where: Base-Base interactions energy: -431.864 where: short stacking energy: -162.903 Base-Backbone interact. energy: -0.004 local terms energy: -150.585390 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -49.275 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: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -581.120979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.120979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.405383 (E_RNA) where: Base-Base interactions energy: -428.310 where: short stacking energy: -163.190 Base-Backbone interact. energy: -0.001 local terms energy: -153.094795 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -568.199062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.199062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.539086 (E_RNA) where: Base-Base interactions energy: -417.443 where: short stacking energy: -164.333 Base-Backbone interact. energy: -0.157 local terms energy: -150.938920 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -48.423 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: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -519.618853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.618853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.936170 (E_RNA) where: Base-Base interactions energy: -390.087 where: short stacking energy: -157.366 Base-Backbone interact. energy: -0.431 local terms energy: -156.908663 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 27.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -488.923052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.923052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.931675 (E_RNA) where: Base-Base interactions energy: -368.121 where: short stacking energy: -139.796 Base-Backbone interact. energy: 0.766 local terms energy: -122.576570 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -36.965 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: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -456.227007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.227007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.995942 (E_RNA) where: Base-Base interactions energy: -344.056 where: short stacking energy: -120.561 Base-Backbone interact. energy: 2.390 local terms energy: -117.495886 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -613.804260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.804260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.018883 (E_RNA) where: Base-Base interactions energy: -442.115 where: short stacking energy: -171.377 Base-Backbone interact. energy: -0.001 local terms energy: -171.902889 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -52.205 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: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -603.767623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.767623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.912183 (E_RNA) where: Base-Base interactions energy: -444.767 where: short stacking energy: -168.920 Base-Backbone interact. energy: -0.001 local terms energy: -159.144011 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -51.357 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: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -594.653739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.653739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.267283 (E_RNA) where: Base-Base interactions energy: -431.438 where: short stacking energy: -165.935 Base-Backbone interact. energy: -0.010 local terms energy: -163.819092 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -49.821 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: 4, replica: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -588.549696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.549696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.210306 (E_RNA) where: Base-Base interactions energy: -430.175 where: short stacking energy: -166.056 Base-Backbone interact. energy: -0.239 local terms energy: -158.795841 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -49.877 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: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -592.286869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.286869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.648661 (E_RNA) where: Base-Base interactions energy: -429.242 where: short stacking energy: -164.901 Base-Backbone interact. energy: -0.001 local terms energy: -163.443260 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -53.224 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -575.474542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.474542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.026787 (E_RNA) where: Base-Base interactions energy: -430.450 where: short stacking energy: -164.260 Base-Backbone interact. energy: -0.001 local terms energy: -145.576235 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -569.884713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.884713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.326872 (E_RNA) where: Base-Base interactions energy: -420.593 where: short stacking energy: -161.882 Base-Backbone interact. energy: -0.249 local terms energy: -149.484820 where: bonds (distance) C4'-P energy: -11.440 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -51.172 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: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -493.657060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.657060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.890096 (E_RNA) where: Base-Base interactions energy: -376.339 where: short stacking energy: -148.204 Base-Backbone interact. energy: -0.002 local terms energy: -144.549449 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 27.233 (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: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -482.594934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.594934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.002088 (E_RNA) where: Base-Base interactions energy: -362.350 where: short stacking energy: -139.517 Base-Backbone interact. energy: -0.343 local terms energy: -124.308666 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -37.781 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: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -479.249632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.249632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.160970 (E_RNA) where: Base-Base interactions energy: -364.597 where: short stacking energy: -137.305 Base-Backbone interact. energy: -1.774 local terms energy: -116.790060 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -38.874 Dist. restrs. and SS energy: 3.911 (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: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -615.488636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.488636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.924818 (E_RNA) where: Base-Base interactions energy: -446.678 where: short stacking energy: -175.230 Base-Backbone interact. energy: -0.041 local terms energy: -169.206217 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -51.596 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: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -603.523542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.523542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.841051 (E_RNA) where: Base-Base interactions energy: -441.820 where: short stacking energy: -175.929 Base-Backbone interact. energy: -0.001 local terms energy: -162.020370 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -49.101 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: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -606.159883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.159883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.389857 (E_RNA) where: Base-Base interactions energy: -443.025 where: short stacking energy: -172.515 Base-Backbone interact. energy: -0.003 local terms energy: -163.361519 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -588.692569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.692569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.054570 (E_RNA) where: Base-Base interactions energy: -438.806 where: short stacking energy: -167.954 Base-Backbone interact. energy: -0.001 local terms energy: -150.771065 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -582.042699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.042699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.424927 (E_RNA) where: Base-Base interactions energy: -434.108 where: short stacking energy: -166.380 Base-Backbone interact. energy: -0.001 local terms energy: -148.316005 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -49.173 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: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -568.405695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.405695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.741342 (E_RNA) where: Base-Base interactions energy: -425.919 where: short stacking energy: -163.718 Base-Backbone interact. energy: -0.002 local terms energy: -142.820290 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -46.784 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: 163 Temperature: 1.200000 Total energy: -576.274860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.274860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.653350 (E_RNA) where: Base-Base interactions energy: -418.320 where: short stacking energy: -161.339 Base-Backbone interact. energy: -0.029 local terms energy: -158.303644 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -485.623878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.623878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.371277 (E_RNA) where: Base-Base interactions energy: -354.553 where: short stacking energy: -132.717 Base-Backbone interact. energy: -0.032 local terms energy: -134.379551 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -33.176 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -486.791503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.791503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.054298 (E_RNA) where: Base-Base interactions energy: -378.778 where: short stacking energy: -148.984 Base-Backbone interact. energy: -0.002 local terms energy: -139.393034 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 27.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.118 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -508.258911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.258911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.885296 (E_RNA) where: Base-Base interactions energy: -370.369 where: short stacking energy: -136.929 Base-Backbone interact. energy: 0.702 local terms energy: -139.218244 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -39.483 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: 164 Temperature: 0.900000 Total energy: -612.479052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.479052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.670565 (E_RNA) where: Base-Base interactions energy: -451.432 where: short stacking energy: -174.790 Base-Backbone interact. energy: -0.001 local terms energy: -161.238322 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -610.075188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.075188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.285463 (E_RNA) where: Base-Base interactions energy: -444.988 where: short stacking energy: -172.809 Base-Backbone interact. energy: -0.007 local terms energy: -165.290891 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -50.147 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: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -586.917570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.917570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.511404 (E_RNA) where: Base-Base interactions energy: -430.913 where: short stacking energy: -168.722 Base-Backbone interact. energy: -0.002 local terms energy: -156.596193 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -48.633 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: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -593.909673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.909673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.012751 (E_RNA) where: Base-Base interactions energy: -439.960 where: short stacking energy: -166.867 Base-Backbone interact. energy: -0.001 local terms energy: -154.052295 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -583.740427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.740427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.812776 (E_RNA) where: Base-Base interactions energy: -433.811 where: short stacking energy: -165.019 Base-Backbone interact. energy: -0.001 local terms energy: -150.001277 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -589.557786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.557786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.060090 (E_RNA) where: Base-Base interactions energy: -419.978 where: short stacking energy: -163.608 Base-Backbone interact. energy: -0.010 local terms energy: -170.072099 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -50.829 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: 164 Temperature: 1.200000 Total energy: -568.627396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.627396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.726680 (E_RNA) where: Base-Base interactions energy: -414.568 where: short stacking energy: -166.925 Base-Backbone interact. energy: -0.006 local terms energy: -154.153180 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -23.823 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: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -456.463279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.463279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.320656 (E_RNA) where: Base-Base interactions energy: -345.398 where: short stacking energy: -116.327 Base-Backbone interact. energy: -0.254 local terms energy: -111.669067 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -28.842 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: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -510.184995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.184995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.954059 (E_RNA) where: Base-Base interactions energy: -378.776 where: short stacking energy: -147.439 Base-Backbone interact. energy: 0.871 local terms energy: -133.049419 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -40.112 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -486.731341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.731341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.730341 (E_RNA) where: Base-Base interactions energy: -372.661 where: short stacking energy: -144.672 Base-Backbone interact. energy: -0.002 local terms energy: -142.067611 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -43.110 Dist. restrs. and SS energy: 27.999 (S_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: 165 Temperature: 0.900000 Total energy: -613.143676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.143676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.439621 (E_RNA) where: Base-Base interactions energy: -444.535 where: short stacking energy: -171.463 Base-Backbone interact. energy: -0.044 local terms energy: -168.860370 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -51.238 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: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -595.795551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.795551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.938182 (E_RNA) where: Base-Base interactions energy: -436.211 where: short stacking energy: -168.223 Base-Backbone interact. energy: -0.005 local terms energy: -159.722706 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -50.520 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: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -599.663152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.663152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.809120 (E_RNA) where: Base-Base interactions energy: -442.367 where: short stacking energy: -169.504 Base-Backbone interact. energy: -0.002 local terms energy: -157.440780 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -52.028 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -584.112877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.112877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.403863 (E_RNA) where: Base-Base interactions energy: -432.569 where: short stacking energy: -162.854 Base-Backbone interact. energy: -0.046 local terms energy: -151.788552 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -585.745219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.745219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.284764 (E_RNA) where: Base-Base interactions energy: -432.906 where: short stacking energy: -172.150 Base-Backbone interact. energy: -0.002 local terms energy: -153.377036 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -578.574525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.574525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.722773 (E_RNA) where: Base-Base interactions energy: -424.227 where: short stacking energy: -160.490 Base-Backbone interact. energy: -0.001 local terms energy: -154.494420 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -569.241934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.241934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.535787 (E_RNA) where: Base-Base interactions energy: -424.131 where: short stacking energy: -165.256 Base-Backbone interact. energy: -0.014 local terms energy: -145.391327 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -50.691 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: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -503.703915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.703915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.112996 (E_RNA) where: Base-Base interactions energy: -382.200 where: short stacking energy: -135.278 Base-Backbone interact. energy: 2.978 local terms energy: -124.891049 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -39.482 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -455.413351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.413351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.865171 (E_RNA) where: Base-Base interactions energy: -342.213 where: short stacking energy: -120.173 Base-Backbone interact. energy: 1.531 local terms energy: -119.182868 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -33.428 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: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -486.378047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.378047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.246749 (E_RNA) where: Base-Base interactions energy: -367.171 where: short stacking energy: -150.480 Base-Backbone interact. energy: -0.001 local terms energy: -145.075008 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -46.877 Dist. restrs. and SS energy: 25.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -601.143140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.143140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.240338 (E_RNA) where: Base-Base interactions energy: -441.809 where: short stacking energy: -174.399 Base-Backbone interact. energy: -0.044 local terms energy: -159.387846 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -605.656771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.656771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.115529 (E_RNA) where: Base-Base interactions energy: -440.574 where: short stacking energy: -170.339 Base-Backbone interact. energy: -0.001 local terms energy: -165.540069 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -52.622 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: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -596.909034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.909034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.302014 (E_RNA) where: Base-Base interactions energy: -432.042 where: short stacking energy: -168.333 Base-Backbone interact. energy: -0.003 local terms energy: -165.256912 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -588.978419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.978419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.240451 (E_RNA) where: Base-Base interactions energy: -427.722 where: short stacking energy: -166.908 Base-Backbone interact. energy: -0.002 local terms energy: -161.516914 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -597.375336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.375336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.681820 (E_RNA) where: Base-Base interactions energy: -434.586 where: short stacking energy: -171.667 Base-Backbone interact. energy: 0.386 local terms energy: -163.577748 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -52.721 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -584.260642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.260642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.544139 (E_RNA) where: Base-Base interactions energy: -428.469 where: short stacking energy: -167.248 Base-Backbone interact. energy: -0.588 local terms energy: -156.279834 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -516.383899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.383899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.310774 (E_RNA) where: Base-Base interactions energy: -389.456 where: short stacking energy: -142.084 Base-Backbone interact. energy: 2.258 local terms energy: -130.112415 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -41.165 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -560.595594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.595594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.875214 (E_RNA) where: Base-Base interactions energy: -414.685 where: short stacking energy: -158.004 Base-Backbone interact. energy: -0.009 local terms energy: -146.180624 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -493.031617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.031617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.298326 (E_RNA) where: Base-Base interactions energy: -392.509 where: short stacking energy: -144.273 Base-Backbone interact. energy: -0.085 local terms energy: -127.703668 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -45.649 Dist. restrs. and SS energy: 27.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -432.303889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.303889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.200001 (E_RNA) where: Base-Base interactions energy: -314.872 where: short stacking energy: -118.093 Base-Backbone interact. energy: 1.349 local terms energy: -125.486634 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -30.788 Dist. restrs. and SS energy: 3.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.809 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -612.577284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.577284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.013581 (E_RNA) where: Base-Base interactions energy: -446.707 where: short stacking energy: -174.393 Base-Backbone interact. energy: -0.001 local terms energy: -166.305472 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -53.339 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: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -600.146973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.146973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.408007 (E_RNA) where: Base-Base interactions energy: -441.022 where: short stacking energy: -167.735 Base-Backbone interact. energy: -0.002 local terms energy: -159.383938 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -48.724 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: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -611.159393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.159393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.329692 (E_RNA) where: Base-Base interactions energy: -449.419 where: short stacking energy: -176.701 Base-Backbone interact. energy: -0.001 local terms energy: -161.968423 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -53.044 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -585.561724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.561724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.789146 (E_RNA) where: Base-Base interactions energy: -427.733 where: short stacking energy: -166.876 Base-Backbone interact. energy: -0.576 local terms energy: -157.479824 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -50.537 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: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -583.362504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.362504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.733283 (E_RNA) where: Base-Base interactions energy: -426.142 where: short stacking energy: -165.621 Base-Backbone interact. energy: -0.001 local terms energy: -158.220337 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -569.969656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.969656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.385009 (E_RNA) where: Base-Base interactions energy: -425.324 where: short stacking energy: -166.709 Base-Backbone interact. energy: -0.190 local terms energy: -145.062808 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -515.452656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.452656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.785161 (E_RNA) where: Base-Base interactions energy: -385.164 where: short stacking energy: -143.347 Base-Backbone interact. energy: 0.589 local terms energy: -131.209763 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -41.177 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: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -550.441516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.441516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.760659 (E_RNA) where: Base-Base interactions energy: -403.501 where: short stacking energy: -155.267 Base-Backbone interact. energy: -0.088 local terms energy: -147.172374 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -48.433 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: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -490.068872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.068872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.116866 (E_RNA) where: Base-Base interactions energy: -374.101 where: short stacking energy: -140.748 Base-Backbone interact. energy: -0.001 local terms energy: -141.014650 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 25.048 (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: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -454.987188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.987188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.660429 (E_RNA) where: Base-Base interactions energy: -334.244 where: short stacking energy: -128.474 Base-Backbone interact. energy: -0.598 local terms energy: -127.698176 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -29.425 Dist. restrs. and SS energy: 6.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -608.775565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.775565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.881933 (E_RNA) where: Base-Base interactions energy: -442.149 where: short stacking energy: -168.517 Base-Backbone interact. energy: -0.002 local terms energy: -167.241475 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -602.897901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.897901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.389734 (E_RNA) where: Base-Base interactions energy: -438.073 where: short stacking energy: -171.638 Base-Backbone interact. energy: -0.005 local terms energy: -165.311013 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -49.698 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: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -584.647987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.647987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.933201 (E_RNA) where: Base-Base interactions energy: -432.691 where: short stacking energy: -168.868 Base-Backbone interact. energy: -0.001 local terms energy: -152.241261 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -581.117330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.117330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.347453 (E_RNA) where: Base-Base interactions energy: -433.930 where: short stacking energy: -163.560 Base-Backbone interact. energy: -0.002 local terms energy: -147.415451 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -576.952403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.952403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.275632 (E_RNA) where: Base-Base interactions energy: -429.241 where: short stacking energy: -168.851 Base-Backbone interact. energy: -0.460 local terms energy: -147.575220 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -564.191403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.191403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.762447 (E_RNA) where: Base-Base interactions energy: -423.081 where: short stacking energy: -164.363 Base-Backbone interact. energy: -0.003 local terms energy: -141.678458 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -49.760 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: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -562.233802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.233802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.461078 (E_RNA) where: Base-Base interactions energy: -414.972 where: short stacking energy: -159.312 Base-Backbone interact. energy: -0.001 local terms energy: -147.488576 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -50.731 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: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -515.698495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.698495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.334849 (E_RNA) where: Base-Base interactions energy: -387.989 where: short stacking energy: -149.742 Base-Backbone interact. energy: -0.253 local terms energy: -128.092482 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -37.363 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: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -444.445581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.445581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.285099 (E_RNA) where: Base-Base interactions energy: -331.515 where: short stacking energy: -113.227 Base-Backbone interact. energy: 7.718 local terms energy: -123.488276 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -33.100 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -495.151683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.151683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.406717 (E_RNA) where: Base-Base interactions energy: -378.119 where: short stacking energy: -154.416 Base-Backbone interact. energy: -0.103 local terms energy: -144.184557 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 27.255 (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: 169 Temperature: 0.900000 Total energy: -610.055402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.055402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.480578 (E_RNA) where: Base-Base interactions energy: -448.327 where: short stacking energy: -174.966 Base-Backbone interact. energy: -0.001 local terms energy: -163.735315 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.583 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -605.983200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.983200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.305184 (E_RNA) where: Base-Base interactions energy: -439.518 where: short stacking energy: -170.301 Base-Backbone interact. energy: -0.004 local terms energy: -166.783248 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -598.782145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.782145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.236030 (E_RNA) where: Base-Base interactions energy: -437.554 where: short stacking energy: -172.053 Base-Backbone interact. energy: -0.001 local terms energy: -161.681509 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -584.622852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.622852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.822452 (E_RNA) where: Base-Base interactions energy: -439.670 where: short stacking energy: -172.377 Base-Backbone interact. energy: -0.001 local terms energy: -145.150994 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -47.603 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: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -578.920466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.920466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.105089 (E_RNA) where: Base-Base interactions energy: -428.238 where: short stacking energy: -163.834 Base-Backbone interact. energy: -0.043 local terms energy: -151.641598 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -578.723497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.723497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.926125 (E_RNA) where: Base-Base interactions energy: -419.229 where: short stacking energy: -157.627 Base-Backbone interact. energy: -0.001 local terms energy: -159.696682 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -50.191 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: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -567.882542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.882542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.285222 (E_RNA) where: Base-Base interactions energy: -417.502 where: short stacking energy: -160.692 Base-Backbone interact. energy: -0.246 local terms energy: -150.942636 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -503.756685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.756685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.094757 (E_RNA) where: Base-Base interactions energy: -379.306 where: short stacking energy: -142.804 Base-Backbone interact. energy: 2.050 local terms energy: -127.839213 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -14.121 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -39.995 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -454.838838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.838838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.785311 (E_RNA) where: Base-Base interactions energy: -327.572 where: short stacking energy: -120.781 Base-Backbone interact. energy: -0.138 local terms energy: -132.074759 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -35.661 Dist. restrs. and SS energy: 4.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -495.244219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.244219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.498391 (E_RNA) where: Base-Base interactions energy: -390.920 where: short stacking energy: -159.572 Base-Backbone interact. energy: -0.007 local terms energy: -132.571871 where: bonds (distance) C4'-P energy: -10.756 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 28.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -601.278396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.278396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.738056 (E_RNA) where: Base-Base interactions energy: -434.457 where: short stacking energy: -169.428 Base-Backbone interact. energy: -0.000 local terms energy: -167.281024 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -600.498628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.498628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.767048 (E_RNA) where: Base-Base interactions energy: -440.761 where: short stacking energy: -172.888 Base-Backbone interact. energy: -0.000 local terms energy: -160.005729 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -49.216 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: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -590.229026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.229026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.406251 (E_RNA) where: Base-Base interactions energy: -435.094 where: short stacking energy: -168.017 Base-Backbone interact. energy: -0.239 local terms energy: -155.073260 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -594.107997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.107997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.643314 (E_RNA) where: Base-Base interactions energy: -437.913 where: short stacking energy: -169.440 Base-Backbone interact. energy: -0.003 local terms energy: -156.727608 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -48.475 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: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -582.035224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.035224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.645589 (E_RNA) where: Base-Base interactions energy: -429.948 where: short stacking energy: -167.295 Base-Backbone interact. energy: -0.014 local terms energy: -152.737724 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -565.928488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.928488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.025496 (E_RNA) where: Base-Base interactions energy: -418.079 where: short stacking energy: -158.678 Base-Backbone interact. energy: -0.065 local terms energy: -147.881424 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -573.160540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.160540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.490671 (E_RNA) where: Base-Base interactions energy: -423.075 where: short stacking energy: -160.753 Base-Backbone interact. energy: -0.122 local terms energy: -150.293827 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -48.165 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: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -505.026105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.026105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.836560 (E_RNA) where: Base-Base interactions energy: -387.757 where: short stacking energy: -144.592 Base-Backbone interact. energy: -1.368 local terms energy: -119.711307 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -11.546 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 3.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -509.128607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.128607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.503000 (E_RNA) where: Base-Base interactions energy: -397.898 where: short stacking energy: -160.104 Base-Backbone interact. energy: -0.001 local terms energy: -139.604744 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 28.374 (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: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -438.486408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.486408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.978260 (E_RNA) where: Base-Base interactions energy: -327.341 where: short stacking energy: -109.471 Base-Backbone interact. energy: 1.237 local terms energy: -114.874054 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -31.580 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -608.161701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.161701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.294158 (E_RNA) where: Base-Base interactions energy: -444.931 where: short stacking energy: -169.138 Base-Backbone interact. energy: -0.000 local terms energy: -163.362856 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -601.430327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.430327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.680203 (E_RNA) where: Base-Base interactions energy: -437.204 where: short stacking energy: -167.785 Base-Backbone interact. energy: -0.291 local terms energy: -164.184648 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -598.870975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.870975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.074100 (E_RNA) where: Base-Base interactions energy: -439.885 where: short stacking energy: -169.353 Base-Backbone interact. energy: -0.002 local terms energy: -159.849469 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -588.173764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.173764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.363539 (E_RNA) where: Base-Base interactions energy: -434.023 where: short stacking energy: -162.253 Base-Backbone interact. energy: -0.283 local terms energy: -154.057820 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -37.149 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -585.349985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.349985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.711609 (E_RNA) where: Base-Base interactions energy: -431.755 where: short stacking energy: -168.402 Base-Backbone interact. energy: -0.014 local terms energy: -153.942461 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -48.784 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: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -570.595108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.595108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.618922 (E_RNA) where: Base-Base interactions energy: -432.830 where: short stacking energy: -164.365 Base-Backbone interact. energy: -0.001 local terms energy: -137.787303 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -557.186233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.186233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.597693 (E_RNA) where: Base-Base interactions energy: -416.300 where: short stacking energy: -158.381 Base-Backbone interact. energy: -0.004 local terms energy: -141.538620 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -503.831532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.831532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.122970 (E_RNA) where: Base-Base interactions energy: -377.830 where: short stacking energy: -144.191 Base-Backbone interact. energy: -0.194 local terms energy: -154.098816 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -42.442 Dist. restrs. and SS energy: 28.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -500.725686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.725686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.029587 (E_RNA) where: Base-Base interactions energy: -377.710 where: short stacking energy: -145.375 Base-Backbone interact. energy: 0.847 local terms energy: -125.166455 where: bonds (distance) C4'-P energy: -12.709 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -468.713452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.713452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.824347 (E_RNA) where: Base-Base interactions energy: -349.229 where: short stacking energy: -128.908 Base-Backbone interact. energy: -0.374 local terms energy: -126.221224 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 7.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -614.315555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.315555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.666991 (E_RNA) where: Base-Base interactions energy: -441.124 where: short stacking energy: -175.490 Base-Backbone interact. energy: -0.001 local terms energy: -173.541389 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -50.923 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: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -600.893557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.893557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.149059 (E_RNA) where: Base-Base interactions energy: -440.699 where: short stacking energy: -173.211 Base-Backbone interact. energy: -0.002 local terms energy: -161.624065 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -602.057727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.057727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.096961 (E_RNA) where: Base-Base interactions energy: -443.378 where: short stacking energy: -170.507 Base-Backbone interact. energy: -0.001 local terms energy: -158.717971 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -50.856 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: 172 Temperature: 1.050000 Total energy: -594.684924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.684924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.779807 (E_RNA) where: Base-Base interactions energy: -437.832 where: short stacking energy: -170.532 Base-Backbone interact. energy: -0.156 local terms energy: -158.746905 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.955 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -572.980195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.980195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.239226 (E_RNA) where: Base-Base interactions energy: -432.387 where: short stacking energy: -165.835 Base-Backbone interact. energy: -0.002 local terms energy: -140.849898 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -48.406 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: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -574.952820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.952820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.433069 (E_RNA) where: Base-Base interactions energy: -431.344 where: short stacking energy: -166.802 Base-Backbone interact. energy: -0.003 local terms energy: -144.086462 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -51.414 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: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -562.740093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.740093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.146004 (E_RNA) where: Base-Base interactions energy: -417.898 where: short stacking energy: -162.017 Base-Backbone interact. energy: -0.290 local terms energy: -144.958336 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -513.955298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.955298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.706249 (E_RNA) where: Base-Base interactions energy: -391.667 where: short stacking energy: -159.465 Base-Backbone interact. energy: -0.002 local terms energy: -150.037291 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 27.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -500.016796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.016796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.133745 (E_RNA) where: Base-Base interactions energy: -370.524 where: short stacking energy: -132.098 Base-Backbone interact. energy: 0.498 local terms energy: -131.107161 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -37.795 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -491.387905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.387905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.486795 (E_RNA) where: Base-Base interactions energy: -360.457 where: short stacking energy: -134.570 Base-Backbone interact. energy: -1.304 local terms energy: -132.725385 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -41.639 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -605.073025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.073025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.217425 (E_RNA) where: Base-Base interactions energy: -438.391 where: short stacking energy: -168.886 Base-Backbone interact. energy: -0.000 local terms energy: -166.826452 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -51.965 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: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -606.795670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.795670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.889231 (E_RNA) where: Base-Base interactions energy: -434.874 where: short stacking energy: -170.390 Base-Backbone interact. energy: -0.005 local terms energy: -172.010206 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -50.937 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: 173 Temperature: 1.000000 Total energy: -600.920761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.920761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.077180 (E_RNA) where: Base-Base interactions energy: -446.917 where: short stacking energy: -176.030 Base-Backbone interact. energy: -0.588 local terms energy: -154.292557 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -578.854270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.854270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.107741 (E_RNA) where: Base-Base interactions energy: -426.498 where: short stacking energy: -163.011 Base-Backbone interact. energy: -0.001 local terms energy: -152.608395 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -581.107247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.107247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.764484 (E_RNA) where: Base-Base interactions energy: -418.496 where: short stacking energy: -163.367 Base-Backbone interact. energy: -0.002 local terms energy: -163.266465 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -48.720 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: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -576.067307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.067307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.270334 (E_RNA) where: Base-Base interactions energy: -426.960 where: short stacking energy: -159.805 Base-Backbone interact. energy: -0.002 local terms energy: -149.519018 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -572.158068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.158068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.243408 (E_RNA) where: Base-Base interactions energy: -426.918 where: short stacking energy: -160.922 Base-Backbone interact. energy: -0.001 local terms energy: -145.324805 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -48.003 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: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -501.543300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.543300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.177528 (E_RNA) where: Base-Base interactions energy: -377.952 where: short stacking energy: -134.408 Base-Backbone interact. energy: 3.623 local terms energy: -129.848686 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -503.441437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.441437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.256728 (E_RNA) where: Base-Base interactions energy: -381.961 where: short stacking energy: -151.228 Base-Backbone interact. energy: -0.001 local terms energy: -148.294768 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 26.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -480.579606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.579606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.853689 (E_RNA) where: Base-Base interactions energy: -374.019 where: short stacking energy: -135.110 Base-Backbone interact. energy: -0.958 local terms energy: -106.876891 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -608.679911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.679911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.942933 (E_RNA) where: Base-Base interactions energy: -441.810 where: short stacking energy: -168.911 Base-Backbone interact. energy: -0.004 local terms energy: -167.129278 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -48.714 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: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -602.019014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.019014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.408246 (E_RNA) where: Base-Base interactions energy: -439.159 where: short stacking energy: -170.490 Base-Backbone interact. energy: -0.008 local terms energy: -163.241655 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -596.784344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.784344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.977153 (E_RNA) where: Base-Base interactions energy: -436.988 where: short stacking energy: -168.797 Base-Backbone interact. energy: -0.003 local terms energy: -159.986474 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -50.681 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: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -578.033717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.033717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.801375 (E_RNA) where: Base-Base interactions energy: -413.842 where: short stacking energy: -158.762 Base-Backbone interact. energy: -0.008 local terms energy: -164.951393 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -47.441 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: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -579.575762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.575762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.924949 (E_RNA) where: Base-Base interactions energy: -430.379 where: short stacking energy: -166.766 Base-Backbone interact. energy: -0.006 local terms energy: -149.599945 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -586.063138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.063138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.437549 (E_RNA) where: Base-Base interactions energy: -428.286 where: short stacking energy: -167.802 Base-Backbone interact. energy: -0.342 local terms energy: -158.772468 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -567.210757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.210757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.457196 (E_RNA) where: Base-Base interactions energy: -422.961 where: short stacking energy: -162.150 Base-Backbone interact. energy: -0.000 local terms energy: -144.495519 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -49.345 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: 174 Temperature: 1.250000 Total energy: -512.501234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.501234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.316263 (E_RNA) where: Base-Base interactions energy: -382.176 where: short stacking energy: -145.777 Base-Backbone interact. energy: 0.070 local terms energy: -132.305389 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -492.184220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.184220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.965229 (E_RNA) where: Base-Base interactions energy: -350.923 where: short stacking energy: -124.951 Base-Backbone interact. energy: -0.167 local terms energy: -141.875085 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -38.288 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -496.262530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.262530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.509343 (E_RNA) where: Base-Base interactions energy: -385.824 where: short stacking energy: -151.532 Base-Backbone interact. energy: -0.191 local terms energy: -137.494146 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 27.247 (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: 175 Temperature: 0.900000 Total energy: -611.741408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.741408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.942378 (E_RNA) where: Base-Base interactions energy: -443.294 where: short stacking energy: -168.681 Base-Backbone interact. energy: -0.000 local terms energy: -168.648186 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -610.718031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.718031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.058795 (E_RNA) where: Base-Base interactions energy: -440.052 where: short stacking energy: -173.440 Base-Backbone interact. energy: -0.007 local terms energy: -170.999578 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -34.248 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -605.230699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.230699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.444817 (E_RNA) where: Base-Base interactions energy: -443.240 where: short stacking energy: -173.379 Base-Backbone interact. energy: -0.001 local terms energy: -162.203675 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -50.515 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: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -595.425637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.425637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.535475 (E_RNA) where: Base-Base interactions energy: -430.961 where: short stacking energy: -166.852 Base-Backbone interact. energy: -0.001 local terms energy: -164.573311 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -49.621 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: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -572.625452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.625452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.148035 (E_RNA) where: Base-Base interactions energy: -423.601 where: short stacking energy: -163.153 Base-Backbone interact. energy: -0.002 local terms energy: -149.544587 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -47.079 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -572.817724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.817724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.202497 (E_RNA) where: Base-Base interactions energy: -428.952 where: short stacking energy: -165.686 Base-Backbone interact. energy: -0.220 local terms energy: -144.030656 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -48.362 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: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -569.279156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.279156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.224494 (E_RNA) where: Base-Base interactions energy: -415.740 where: short stacking energy: -166.041 Base-Backbone interact. energy: -0.419 local terms energy: -154.065176 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -49.141 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: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -521.075572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.075572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.536124 (E_RNA) where: Base-Base interactions energy: -387.071 where: short stacking energy: -144.359 Base-Backbone interact. energy: -0.814 local terms energy: -134.651733 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -42.339 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -511.568242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.568242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.102753 (E_RNA) where: Base-Base interactions energy: -385.101 where: short stacking energy: -138.169 Base-Backbone interact. energy: -0.415 local terms energy: -126.587119 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -38.266 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: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -477.146877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.146877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.167427 (E_RNA) where: Base-Base interactions energy: -385.661 where: short stacking energy: -149.536 Base-Backbone interact. energy: -0.003 local terms energy: -118.503528 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 27.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -609.675229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.675229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.839928 (E_RNA) where: Base-Base interactions energy: -447.491 where: short stacking energy: -173.039 Base-Backbone interact. energy: -0.002 local terms energy: -162.346563 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -49.919 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: 176 Temperature: 0.950000 Total energy: -605.813699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.813699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.032985 (E_RNA) where: Base-Base interactions energy: -440.696 where: short stacking energy: -166.223 Base-Backbone interact. energy: -0.001 local terms energy: -165.335734 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -51.449 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: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -599.673333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.673333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.833175 (E_RNA) where: Base-Base interactions energy: -443.313 where: short stacking energy: -169.152 Base-Backbone interact. energy: -0.156 local terms energy: -156.364507 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -48.149 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: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -602.224494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.224494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.765971 (E_RNA) where: Base-Base interactions energy: -439.122 where: short stacking energy: -172.495 Base-Backbone interact. energy: -0.709 local terms energy: -162.934365 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -51.817 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -604.109527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.109527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.251486 (E_RNA) where: Base-Base interactions energy: -443.698 where: short stacking energy: -171.905 Base-Backbone interact. energy: -0.001 local terms energy: -160.552510 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -49.590 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: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -571.572142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.572142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.179126 (E_RNA) where: Base-Base interactions energy: -419.893 where: short stacking energy: -159.668 Base-Backbone interact. energy: -0.016 local terms energy: -152.270041 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -574.977231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.977231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.134769 (E_RNA) where: Base-Base interactions energy: -426.365 where: short stacking energy: -161.369 Base-Backbone interact. energy: -0.018 local terms energy: -148.751291 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -520.697164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.697164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.049756 (E_RNA) where: Base-Base interactions energy: -395.868 where: short stacking energy: -141.580 Base-Backbone interact. energy: 2.958 local terms energy: -128.139029 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -40.599 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: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -516.710180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.710180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.502959 (E_RNA) where: Base-Base interactions energy: -379.715 where: short stacking energy: -132.918 Base-Backbone interact. energy: 0.082 local terms energy: -137.869631 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -40.735 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -493.504463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.504463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.951500 (E_RNA) where: Base-Base interactions energy: -388.480 where: short stacking energy: -152.159 Base-Backbone interact. energy: -0.013 local terms energy: -131.501968 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -46.853 Dist. restrs. and SS energy: 26.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -605.250617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.250617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.518116 (E_RNA) where: Base-Base interactions energy: -438.871 where: short stacking energy: -171.444 Base-Backbone interact. energy: -0.005 local terms energy: -167.128886 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -595.420956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.420956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.830384 (E_RNA) where: Base-Base interactions energy: -438.880 where: short stacking energy: -168.881 Base-Backbone interact. energy: -0.002 local terms energy: -156.948787 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -595.784437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.784437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.068171 (E_RNA) where: Base-Base interactions energy: -434.440 where: short stacking energy: -171.696 Base-Backbone interact. energy: -0.151 local terms energy: -161.477675 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -48.564 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: 177 Temperature: 1.050000 Total energy: -591.208228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.208228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.334601 (E_RNA) where: Base-Base interactions energy: -432.711 where: short stacking energy: -166.182 Base-Backbone interact. energy: -0.000 local terms energy: -158.623061 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -581.640551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.640551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.715647 (E_RNA) where: Base-Base interactions energy: -429.561 where: short stacking energy: -166.966 Base-Backbone interact. energy: -0.001 local terms energy: -152.154276 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -49.032 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: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -566.937208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.937208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.383685 (E_RNA) where: Base-Base interactions energy: -415.881 where: short stacking energy: -153.392 Base-Backbone interact. energy: -0.001 local terms energy: -152.356858 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -562.630375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.630375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.097184 (E_RNA) where: Base-Base interactions energy: -414.249 where: short stacking energy: -155.409 Base-Backbone interact. energy: -0.240 local terms energy: -148.608506 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -522.042044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.042044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.574360 (E_RNA) where: Base-Base interactions energy: -392.684 where: short stacking energy: -146.783 Base-Backbone interact. energy: 3.594 local terms energy: -133.484174 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -500.441564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.441564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.824815 (E_RNA) where: Base-Base interactions energy: -376.603 where: short stacking energy: -136.868 Base-Backbone interact. energy: -1.837 local terms energy: -122.384738 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -36.291 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -494.876843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.876843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.515673 (E_RNA) where: Base-Base interactions energy: -368.657 where: short stacking energy: -144.972 Base-Backbone interact. energy: -0.041 local terms energy: -148.817214 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 22.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -607.323556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.323556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.619960 (E_RNA) where: Base-Base interactions energy: -444.444 where: short stacking energy: -176.262 Base-Backbone interact. energy: -0.156 local terms energy: -163.020029 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -52.976 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: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -605.149335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.149335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.299876 (E_RNA) where: Base-Base interactions energy: -444.216 where: short stacking energy: -176.503 Base-Backbone interact. energy: -0.157 local terms energy: -161.287056 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -591.318485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.318485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.543313 (E_RNA) where: Base-Base interactions energy: -427.422 where: short stacking energy: -170.149 Base-Backbone interact. energy: -0.001 local terms energy: -164.120986 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -46.987 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: 178 Temperature: 1.050000 Total energy: -593.146405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.146405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.492799 (E_RNA) where: Base-Base interactions energy: -439.305 where: short stacking energy: -167.342 Base-Backbone interact. energy: -0.001 local terms energy: -154.187426 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -49.188 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: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -583.759283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.759283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.010953 (E_RNA) where: Base-Base interactions energy: -425.781 where: short stacking energy: -168.594 Base-Backbone interact. energy: -0.007 local terms energy: -158.222935 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -49.821 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: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -580.578343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.578343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.686616 (E_RNA) where: Base-Base interactions energy: -431.023 where: short stacking energy: -164.374 Base-Backbone interact. energy: -0.001 local terms energy: -149.662653 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -48.557 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: 7, replica: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -565.027900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.027900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.424858 (E_RNA) where: Base-Base interactions energy: -420.502 where: short stacking energy: -160.875 Base-Backbone interact. energy: -0.637 local terms energy: -144.285554 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -51.271 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: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -512.006959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.006959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.445914 (E_RNA) where: Base-Base interactions energy: -376.123 where: short stacking energy: -131.983 Base-Backbone interact. energy: 1.179 local terms energy: -137.502696 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -490.387618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.387618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.573355 (E_RNA) where: Base-Base interactions energy: -367.168 where: short stacking energy: -135.661 Base-Backbone interact. energy: -0.200 local terms energy: -127.205473 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -42.031 Dist. restrs. and SS energy: 4.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -501.208155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.208155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.022857 (E_RNA) where: Base-Base interactions energy: -382.024 where: short stacking energy: -155.958 Base-Backbone interact. energy: -0.001 local terms energy: -144.997826 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 25.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -601.983707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.983707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.258048 (E_RNA) where: Base-Base interactions energy: -445.521 where: short stacking energy: -173.299 Base-Backbone interact. energy: -0.002 local terms energy: -156.735152 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -602.987700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.987700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.254793 (E_RNA) where: Base-Base interactions energy: -439.251 where: short stacking energy: -170.697 Base-Backbone interact. energy: -0.041 local terms energy: -163.962756 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -47.406 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: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -600.144873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.144873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.556372 (E_RNA) where: Base-Base interactions energy: -433.052 where: short stacking energy: -168.723 Base-Backbone interact. energy: -0.593 local terms energy: -166.911596 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -50.182 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: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -585.824808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.824808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.006015 (E_RNA) where: Base-Base interactions energy: -427.332 where: short stacking energy: -163.874 Base-Backbone interact. energy: -0.001 local terms energy: -158.673083 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -50.746 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: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -575.889070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.889070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.170216 (E_RNA) where: Base-Base interactions energy: -420.566 where: short stacking energy: -160.858 Base-Backbone interact. energy: -0.008 local terms energy: -155.750524 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -571.107555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.107555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.552416 (E_RNA) where: Base-Base interactions energy: -419.748 where: short stacking energy: -161.773 Base-Backbone interact. energy: -0.004 local terms energy: -151.800744 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -48.425 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: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -578.306645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.306645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.705343 (E_RNA) where: Base-Base interactions energy: -429.516 where: short stacking energy: -163.150 Base-Backbone interact. energy: -0.280 local terms energy: -148.909425 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -503.692939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.692939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.577097 (E_RNA) where: Base-Base interactions energy: -379.188 where: short stacking energy: -143.241 Base-Backbone interact. energy: 0.135 local terms energy: -128.032731 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -498.622305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.622305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.540385 (E_RNA) where: Base-Base interactions energy: -372.146 where: short stacking energy: -135.507 Base-Backbone interact. energy: 0.522 local terms energy: -128.916920 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -483.543461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.543461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.076655 (E_RNA) where: Base-Base interactions energy: -377.634 where: short stacking energy: -145.137 Base-Backbone interact. energy: -0.005 local terms energy: -132.437581 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -42.973 Dist. restrs. and SS energy: 26.533 (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: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -605.273271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.273271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.916711 (E_RNA) where: Base-Base interactions energy: -443.426 where: short stacking energy: -176.653 Base-Backbone interact. energy: -0.002 local terms energy: -162.489684 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -51.942 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: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -610.753841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.753841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.251567 (E_RNA) where: Base-Base interactions energy: -441.144 where: short stacking energy: -173.927 Base-Backbone interact. energy: -0.042 local terms energy: -170.065424 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -51.292 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: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -603.449584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.449584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.612387 (E_RNA) where: Base-Base interactions energy: -445.942 where: short stacking energy: -172.846 Base-Backbone interact. energy: -0.001 local terms energy: -157.669694 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -49.431 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: 4, replica: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -587.443028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.443028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.664257 (E_RNA) where: Base-Base interactions energy: -430.512 where: short stacking energy: -166.089 Base-Backbone interact. energy: -0.004 local terms energy: -157.148275 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -577.825308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.825308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.259156 (E_RNA) where: Base-Base interactions energy: -426.956 where: short stacking energy: -166.577 Base-Backbone interact. energy: -0.170 local terms energy: -151.132953 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -49.358 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: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -560.844980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.844980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.313671 (E_RNA) where: Base-Base interactions energy: -421.749 where: short stacking energy: -164.645 Base-Backbone interact. energy: -0.005 local terms energy: -139.560040 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -574.819901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.819901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.086784 (E_RNA) where: Base-Base interactions energy: -431.785 where: short stacking energy: -164.080 Base-Backbone interact. energy: -0.001 local terms energy: -143.300598 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -496.098591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.098591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.595699 (E_RNA) where: Base-Base interactions energy: -375.884 where: short stacking energy: -138.483 Base-Backbone interact. energy: 0.818 local terms energy: -123.529667 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -501.827394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.827394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.995490 (E_RNA) where: Base-Base interactions energy: -390.514 where: short stacking energy: -155.003 Base-Backbone interact. energy: -0.008 local terms energy: -137.473367 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -46.334 Dist. restrs. and SS energy: 26.168 (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: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -491.062276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.062276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.233071 (E_RNA) where: Base-Base interactions energy: -358.548 where: short stacking energy: -141.275 Base-Backbone interact. energy: 0.343 local terms energy: -135.028694 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -40.378 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -599.828853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.828853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.198743 (E_RNA) where: Base-Base interactions energy: -439.199 where: short stacking energy: -170.810 Base-Backbone interact. energy: -0.001 local terms energy: -161.632640 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -603.049957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.049957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.126763 (E_RNA) where: Base-Base interactions energy: -440.367 where: short stacking energy: -168.327 Base-Backbone interact. energy: -0.000 local terms energy: -162.759562 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -52.099 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: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -598.535083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.535083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.756173 (E_RNA) where: Base-Base interactions energy: -438.570 where: short stacking energy: -170.243 Base-Backbone interact. energy: -0.001 local terms energy: -160.185070 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -48.185 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: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -593.605989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.605989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.769652 (E_RNA) where: Base-Base interactions energy: -431.523 where: short stacking energy: -161.086 Base-Backbone interact. energy: -0.005 local terms energy: -162.242243 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -52.791 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: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -581.877341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.877341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.186730 (E_RNA) where: Base-Base interactions energy: -431.773 where: short stacking energy: -164.882 Base-Backbone interact. energy: -0.013 local terms energy: -150.400268 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -48.429 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: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -577.281595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.281595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.715759 (E_RNA) where: Base-Base interactions energy: -428.854 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.042 local terms energy: -148.819029 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -50.350 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: 181 Temperature: 1.200000 Total energy: -571.764958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.764958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.443311 (E_RNA) where: Base-Base interactions energy: -418.677 where: short stacking energy: -164.409 Base-Backbone interact. energy: -0.001 local terms energy: -153.765739 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -48.205 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: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -521.536660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.536660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.333648 (E_RNA) where: Base-Base interactions energy: -390.990 where: short stacking energy: -148.213 Base-Backbone interact. energy: 0.768 local terms energy: -133.112357 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -40.282 Dist. restrs. and SS energy: 1.797 (S_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: 181 Temperature: 1.300000 Total energy: -512.507530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.507530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.584209 (E_RNA) where: Base-Base interactions energy: -391.862 where: short stacking energy: -158.027 Base-Backbone interact. energy: -0.152 local terms energy: -148.866074 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -46.276 Dist. restrs. and SS energy: 28.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -501.053412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.053412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.846880 (E_RNA) where: Base-Base interactions energy: -370.326 where: short stacking energy: -133.416 Base-Backbone interact. energy: 1.279 local terms energy: -135.799886 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -607.961221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.961221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.064530 (E_RNA) where: Base-Base interactions energy: -443.053 where: short stacking energy: -174.160 Base-Backbone interact. energy: -0.002 local terms energy: -165.009780 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -50.858 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: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -587.109680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.109680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.468471 (E_RNA) where: Base-Base interactions energy: -426.540 where: short stacking energy: -160.675 Base-Backbone interact. energy: -0.002 local terms energy: -160.926403 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -600.898909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.898909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.255876 (E_RNA) where: Base-Base interactions energy: -441.783 where: short stacking energy: -171.509 Base-Backbone interact. energy: -0.001 local terms energy: -159.472034 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -589.479599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.479599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.402923 (E_RNA) where: Base-Base interactions energy: -426.897 where: short stacking energy: -164.266 Base-Backbone interact. energy: -0.005 local terms energy: -163.500198 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -584.659162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.659162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.850692 (E_RNA) where: Base-Base interactions energy: -433.965 where: short stacking energy: -167.128 Base-Backbone interact. energy: -0.006 local terms energy: -150.879303 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -49.405 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: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -591.458929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.458929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.579701 (E_RNA) where: Base-Base interactions energy: -427.621 where: short stacking energy: -165.944 Base-Backbone interact. energy: -0.000 local terms energy: -163.958886 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -576.415728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.415728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.620045 (E_RNA) where: Base-Base interactions energy: -433.070 where: short stacking energy: -166.223 Base-Backbone interact. energy: -0.001 local terms energy: -143.549147 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -49.836 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: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -525.420349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.420349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.094564 (E_RNA) where: Base-Base interactions energy: -389.136 where: short stacking energy: -151.719 Base-Backbone interact. energy: 4.495 local terms energy: -141.454059 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -39.602 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: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -510.764363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.764363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.743292 (E_RNA) where: Base-Base interactions energy: -373.759 where: short stacking energy: -132.555 Base-Backbone interact. energy: -1.124 local terms energy: -137.860364 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -493.097446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.097446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.537665 (E_RNA) where: Base-Base interactions energy: -383.400 where: short stacking energy: -140.911 Base-Backbone interact. energy: -0.421 local terms energy: -133.716352 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -44.891 Dist. restrs. and SS energy: 24.440 (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: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -605.884520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.884520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.050972 (E_RNA) where: Base-Base interactions energy: -436.171 where: short stacking energy: -162.656 Base-Backbone interact. energy: -0.003 local terms energy: -169.877170 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -49.919 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: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -600.683250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.683250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.995623 (E_RNA) where: Base-Base interactions energy: -435.538 where: short stacking energy: -170.161 Base-Backbone interact. energy: -0.011 local terms energy: -165.446799 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -50.521 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: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -595.535807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.535807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.872418 (E_RNA) where: Base-Base interactions energy: -437.036 where: short stacking energy: -173.269 Base-Backbone interact. energy: -0.001 local terms energy: -158.835182 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -587.052257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.052257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.286005 (E_RNA) where: Base-Base interactions energy: -429.834 where: short stacking energy: -163.819 Base-Backbone interact. energy: -0.127 local terms energy: -157.324983 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -34.578 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -47.807 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: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -580.734978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.734978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.014204 (E_RNA) where: Base-Base interactions energy: -426.047 where: short stacking energy: -163.701 Base-Backbone interact. energy: -0.000 local terms energy: -154.966671 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -578.455850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.455850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.762175 (E_RNA) where: Base-Base interactions energy: -426.383 where: short stacking energy: -164.568 Base-Backbone interact. energy: -0.239 local terms energy: -152.140222 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -49.368 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: 183 Temperature: 1.200000 Total energy: -581.993819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.993819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.114297 (E_RNA) where: Base-Base interactions energy: -425.497 where: short stacking energy: -162.351 Base-Backbone interact. energy: -0.001 local terms energy: -156.617088 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -524.077069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.077069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.179201 (E_RNA) where: Base-Base interactions energy: -387.262 where: short stacking energy: -145.055 Base-Backbone interact. energy: 3.819 local terms energy: -141.736291 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -506.703472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.703472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.592320 (E_RNA) where: Base-Base interactions energy: -371.494 where: short stacking energy: -138.296 Base-Backbone interact. energy: -0.734 local terms energy: -136.364590 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -41.794 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -495.889875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.889875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.342483 (E_RNA) where: Base-Base interactions energy: -396.931 where: short stacking energy: -154.229 Base-Backbone interact. energy: -0.001 local terms energy: -129.171797 where: bonds (distance) C4'-P energy: -13.276 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -45.433 Dist. restrs. and SS energy: 26.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.761 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -608.962120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.962120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.087282 (E_RNA) where: Base-Base interactions energy: -440.692 where: short stacking energy: -171.948 Base-Backbone interact. energy: -0.238 local terms energy: -168.156399 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -603.370518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.370518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.503063 (E_RNA) where: Base-Base interactions energy: -443.338 where: short stacking energy: -176.449 Base-Backbone interact. energy: -0.042 local terms energy: -160.123105 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -50.557 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: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -598.491269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.491269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.029445 (E_RNA) where: Base-Base interactions energy: -435.412 where: short stacking energy: -170.496 Base-Backbone interact. energy: -0.028 local terms energy: -163.589543 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -587.378556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.378556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.711343 (E_RNA) where: Base-Base interactions energy: -428.347 where: short stacking energy: -161.613 Base-Backbone interact. energy: -0.248 local terms energy: -159.116139 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -588.321541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.321541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.529299 (E_RNA) where: Base-Base interactions energy: -433.314 where: short stacking energy: -168.936 Base-Backbone interact. energy: -0.000 local terms energy: -155.215272 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -50.086 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: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -582.330829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.330829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.698982 (E_RNA) where: Base-Base interactions energy: -420.619 where: short stacking energy: -165.760 Base-Backbone interact. energy: -0.000 local terms energy: -162.079902 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -566.285369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.285369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.509517 (E_RNA) where: Base-Base interactions energy: -413.034 where: short stacking energy: -159.297 Base-Backbone interact. energy: -0.001 local terms energy: -153.474225 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -528.731378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.731378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.864291 (E_RNA) where: Base-Base interactions energy: -403.008 where: short stacking energy: -156.472 Base-Backbone interact. energy: 2.844 local terms energy: -131.700030 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -41.171 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -495.530042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.530042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.792764 (E_RNA) where: Base-Base interactions energy: -372.865 where: short stacking energy: -148.893 Base-Backbone interact. energy: -0.001 local terms energy: -148.651458 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -46.022 Dist. restrs. and SS energy: 25.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -486.207802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.207802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.344120 (E_RNA) where: Base-Base interactions energy: -372.907 where: short stacking energy: -141.389 Base-Backbone interact. energy: -1.532 local terms energy: -112.905415 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -616.520003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.520003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.865166 (E_RNA) where: Base-Base interactions energy: -447.263 where: short stacking energy: -175.251 Base-Backbone interact. energy: -0.002 local terms energy: -169.600341 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -593.552824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.552824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.844315 (E_RNA) where: Base-Base interactions energy: -435.292 where: short stacking energy: -170.948 Base-Backbone interact. energy: -0.005 local terms energy: -158.547555 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -51.333 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: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -587.672134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.672134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.038467 (E_RNA) where: Base-Base interactions energy: -434.378 where: short stacking energy: -167.027 Base-Backbone interact. energy: -0.001 local terms energy: -153.659636 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -588.045011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.045011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.510118 (E_RNA) where: Base-Base interactions energy: -433.743 where: short stacking energy: -173.487 Base-Backbone interact. energy: -0.011 local terms energy: -154.756193 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -52.240 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -585.475424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.475424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.535245 (E_RNA) where: Base-Base interactions energy: -436.718 where: short stacking energy: -164.989 Base-Backbone interact. energy: -0.001 local terms energy: -148.815815 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -572.999481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.999481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.158346 (E_RNA) where: Base-Base interactions energy: -421.076 where: short stacking energy: -166.557 Base-Backbone interact. energy: -0.004 local terms energy: -152.079099 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -47.360 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: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -570.927353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.927353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.447842 (E_RNA) where: Base-Base interactions energy: -419.199 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.000 local terms energy: -152.248354 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -48.625 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: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -506.449325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.449325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.775324 (E_RNA) where: Base-Base interactions energy: -382.866 where: short stacking energy: -152.763 Base-Backbone interact. energy: -0.001 local terms energy: -149.950505 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -44.969 Dist. restrs. and SS energy: 26.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -505.544605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.544605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.108064 (E_RNA) where: Base-Base interactions energy: -375.193 where: short stacking energy: -136.669 Base-Backbone interact. energy: 0.827 local terms energy: -131.742348 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -489.064391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.064391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.714305 (E_RNA) where: Base-Base interactions energy: -353.714 where: short stacking energy: -131.170 Base-Backbone interact. energy: -1.232 local terms energy: -136.768872 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -38.832 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: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -611.770175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.770175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.947088 (E_RNA) where: Base-Base interactions energy: -444.876 where: short stacking energy: -170.709 Base-Backbone interact. energy: -0.361 local terms energy: -166.710449 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -52.510 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: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -603.859181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.859181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.964535 (E_RNA) where: Base-Base interactions energy: -439.706 where: short stacking energy: -169.656 Base-Backbone interact. energy: -0.001 local terms energy: -164.257759 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -595.613778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.613778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.743270 (E_RNA) where: Base-Base interactions energy: -428.560 where: short stacking energy: -165.187 Base-Backbone interact. energy: -0.000 local terms energy: -167.183223 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -598.274851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.274851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.678428 (E_RNA) where: Base-Base interactions energy: -433.152 where: short stacking energy: -167.247 Base-Backbone interact. energy: -0.002 local terms energy: -165.524753 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -53.171 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -578.467618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.467618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.500401 (E_RNA) where: Base-Base interactions energy: -433.393 where: short stacking energy: -160.750 Base-Backbone interact. energy: -0.043 local terms energy: -145.064758 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -570.748393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.748393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.083458 (E_RNA) where: Base-Base interactions energy: -428.719 where: short stacking energy: -164.424 Base-Backbone interact. energy: -0.042 local terms energy: -142.323319 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -580.216121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.216121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.483707 (E_RNA) where: Base-Base interactions energy: -434.193 where: short stacking energy: -169.635 Base-Backbone interact. energy: -0.006 local terms energy: -146.284581 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -518.989402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.989402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.815161 (E_RNA) where: Base-Base interactions energy: -387.497 where: short stacking energy: -155.091 Base-Backbone interact. energy: -0.002 local terms energy: -158.316582 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 26.826 (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: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -488.824623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.824623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.407658 (E_RNA) where: Base-Base interactions energy: -361.188 where: short stacking energy: -137.153 Base-Backbone interact. energy: -1.866 local terms energy: -129.353462 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -40.265 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -504.971463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.971463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.559073 (E_RNA) where: Base-Base interactions energy: -380.211 where: short stacking energy: -139.244 Base-Backbone interact. energy: 1.034 local terms energy: -126.382057 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -40.005 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: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -607.591048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.591048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.721503 (E_RNA) where: Base-Base interactions energy: -437.290 where: short stacking energy: -167.453 Base-Backbone interact. energy: -0.122 local terms energy: -170.309186 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -600.249532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.249532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.358400 (E_RNA) where: Base-Base interactions energy: -437.395 where: short stacking energy: -164.694 Base-Backbone interact. energy: -0.002 local terms energy: -162.960994 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -32.629 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -593.292120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.292120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.492619 (E_RNA) where: Base-Base interactions energy: -429.966 where: short stacking energy: -162.532 Base-Backbone interact. energy: -0.004 local terms energy: -163.523024 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -50.044 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: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -591.115218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.115218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.498738 (E_RNA) where: Base-Base interactions energy: -429.182 where: short stacking energy: -165.553 Base-Backbone interact. energy: -0.012 local terms energy: -162.304077 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -577.196091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.196091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.459574 (E_RNA) where: Base-Base interactions energy: -428.908 where: short stacking energy: -164.811 Base-Backbone interact. energy: -0.002 local terms energy: -148.549889 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -584.506518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.506518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.789646 (E_RNA) where: Base-Base interactions energy: -439.691 where: short stacking energy: -175.377 Base-Backbone interact. energy: -0.000 local terms energy: -146.454788 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -564.443995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.443995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.688363 (E_RNA) where: Base-Base interactions energy: -416.701 where: short stacking energy: -158.991 Base-Backbone interact. energy: -0.002 local terms energy: -147.985083 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -47.645 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: 187 Temperature: 1.250000 Total energy: -514.286188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.286188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.351975 (E_RNA) where: Base-Base interactions energy: -385.958 where: short stacking energy: -137.893 Base-Backbone interact. energy: 0.352 local terms energy: -129.745700 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -39.334 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: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -490.042092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.042092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.209220 (E_RNA) where: Base-Base interactions energy: -380.817 where: short stacking energy: -151.261 Base-Backbone interact. energy: -0.009 local terms energy: -137.383740 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -43.097 Dist. restrs. and SS energy: 28.167 (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: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -513.134091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.134091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.490310 (E_RNA) where: Base-Base interactions energy: -383.066 where: short stacking energy: -143.331 Base-Backbone interact. energy: 1.386 local terms energy: -134.809956 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -42.203 Dist. restrs. and SS energy: 3.356 (S_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: 188 Temperature: 0.900000 Total energy: -612.326328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.326328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.347697 (E_RNA) where: Base-Base interactions energy: -448.689 where: short stacking energy: -175.667 Base-Backbone interact. energy: -0.001 local terms energy: -163.657754 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -592.435240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.435240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.726114 (E_RNA) where: Base-Base interactions energy: -431.977 where: short stacking energy: -170.698 Base-Backbone interact. energy: -0.001 local terms energy: -160.747539 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -47.920 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: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -593.560475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.560475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.820538 (E_RNA) where: Base-Base interactions energy: -442.512 where: short stacking energy: -173.817 Base-Backbone interact. energy: -0.001 local terms energy: -151.308308 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -590.598095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.598095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.007605 (E_RNA) where: Base-Base interactions energy: -432.695 where: short stacking energy: -164.646 Base-Backbone interact. energy: -0.004 local terms energy: -158.308820 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -48.990 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: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -596.038144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.038144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.400839 (E_RNA) where: Base-Base interactions energy: -431.492 where: short stacking energy: -167.073 Base-Backbone interact. energy: -0.000 local terms energy: -164.908115 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -52.834 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -582.456395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.456395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.571615 (E_RNA) where: Base-Base interactions energy: -426.171 where: short stacking energy: -163.595 Base-Backbone interact. energy: -0.002 local terms energy: -156.397950 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -47.532 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: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -564.400282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.400282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.859159 (E_RNA) where: Base-Base interactions energy: -416.983 where: short stacking energy: -159.028 Base-Backbone interact. energy: -0.001 local terms energy: -147.875398 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -48.957 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: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -484.541039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.541039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.656418 (E_RNA) where: Base-Base interactions energy: -357.332 where: short stacking energy: -134.015 Base-Backbone interact. energy: 0.267 local terms energy: -128.591285 where: bonds (distance) C4'-P energy: -9.907 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -34.595 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -496.288141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.288141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.109424 (E_RNA) where: Base-Base interactions energy: -365.336 where: short stacking energy: -133.289 Base-Backbone interact. energy: -0.522 local terms energy: -135.252024 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 4.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -474.278496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.278496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.763675 (E_RNA) where: Base-Base interactions energy: -362.154 where: short stacking energy: -144.186 Base-Backbone interact. energy: -0.211 local terms energy: -138.398775 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -43.626 Dist. restrs. and SS energy: 26.485 (S_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: 189 Temperature: 0.900000 Total energy: -610.010118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.010118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.173010 (E_RNA) where: Base-Base interactions energy: -441.645 where: short stacking energy: -171.773 Base-Backbone interact. energy: -0.041 local terms energy: -168.486518 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -47.978 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: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -605.778357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.778357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.039961 (E_RNA) where: Base-Base interactions energy: -437.138 where: short stacking energy: -172.780 Base-Backbone interact. energy: 0.179 local terms energy: -169.080059 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -32.477 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -50.078 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: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -592.611279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.611279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.900273 (E_RNA) where: Base-Base interactions energy: -431.562 where: short stacking energy: -171.037 Base-Backbone interact. energy: -0.050 local terms energy: -161.288625 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -49.611 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: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -590.852131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.852131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.036219 (E_RNA) where: Base-Base interactions energy: -426.921 where: short stacking energy: -165.155 Base-Backbone interact. energy: -0.002 local terms energy: -164.113506 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -588.236595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.236595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.559960 (E_RNA) where: Base-Base interactions energy: -436.415 where: short stacking energy: -168.348 Base-Backbone interact. energy: 4.235 local terms energy: -156.380141 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -48.302 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: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -577.324685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.324685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.111588 (E_RNA) where: Base-Base interactions energy: -417.508 where: short stacking energy: -161.309 Base-Backbone interact. energy: -0.001 local terms energy: -160.603084 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -572.551664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.551664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.831597 (E_RNA) where: Base-Base interactions energy: -427.354 where: short stacking energy: -163.475 Base-Backbone interact. energy: -0.003 local terms energy: -145.474816 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -49.373 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: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -524.336328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.336328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.570075 (E_RNA) where: Base-Base interactions energy: -395.294 where: short stacking energy: -145.165 Base-Backbone interact. energy: -0.625 local terms energy: -128.651514 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -508.345362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.345362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.067065 (E_RNA) where: Base-Base interactions energy: -383.917 where: short stacking energy: -141.310 Base-Backbone interact. energy: 0.592 local terms energy: -125.742188 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -472.156085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.156085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.714696 (E_RNA) where: Base-Base interactions energy: -375.420 where: short stacking energy: -149.632 Base-Backbone interact. energy: 0.428 local terms energy: -125.922556 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: 24.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.200 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -612.436444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.436444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.618957 (E_RNA) where: Base-Base interactions energy: -449.234 where: short stacking energy: -170.625 Base-Backbone interact. energy: -0.010 local terms energy: -163.374912 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -50.035 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: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -605.003446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.003446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.331769 (E_RNA) where: Base-Base interactions energy: -439.655 where: short stacking energy: -171.928 Base-Backbone interact. energy: -0.004 local terms energy: -165.672869 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -589.495699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.495699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.934225 (E_RNA) where: Base-Base interactions energy: -429.706 where: short stacking energy: -164.091 Base-Backbone interact. energy: -0.001 local terms energy: -160.226432 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -591.549713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.549713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.743746 (E_RNA) where: Base-Base interactions energy: -435.795 where: short stacking energy: -166.674 Base-Backbone interact. energy: -0.003 local terms energy: -155.945481 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -50.237 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: 190 Temperature: 1.100000 Total energy: -588.947346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.947346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.362474 (E_RNA) where: Base-Base interactions energy: -430.392 where: short stacking energy: -165.656 Base-Backbone interact. energy: -0.243 local terms energy: -158.727478 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -49.066 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: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -574.039962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.039962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.431660 (E_RNA) where: Base-Base interactions energy: -425.418 where: short stacking energy: -164.365 Base-Backbone interact. energy: -0.002 local terms energy: -149.012439 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -51.368 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: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -515.340034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.340034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.022354 (E_RNA) where: Base-Base interactions energy: -392.975 where: short stacking energy: -148.653 Base-Backbone interact. energy: -0.792 local terms energy: -124.255594 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -576.472004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.472004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.612267 (E_RNA) where: Base-Base interactions energy: -433.035 where: short stacking energy: -165.589 Base-Backbone interact. energy: -0.001 local terms energy: -143.576621 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -489.315238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.315238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.541989 (E_RNA) where: Base-Base interactions energy: -368.866 where: short stacking energy: -143.271 Base-Backbone interact. energy: -0.102 local terms energy: -149.276356 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 26.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.703 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -489.131322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.131322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.193536 (E_RNA) where: Base-Base interactions energy: -369.692 where: short stacking energy: -139.268 Base-Backbone interact. energy: -0.812 local terms energy: -120.689613 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -605.717955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.717955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.252584 (E_RNA) where: Base-Base interactions energy: -441.241 where: short stacking energy: -169.684 Base-Backbone interact. energy: -0.005 local terms energy: -165.006861 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -51.819 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: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -603.824969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.824969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.886674 (E_RNA) where: Base-Base interactions energy: -438.182 where: short stacking energy: -172.498 Base-Backbone interact. energy: -0.001 local terms energy: -165.704497 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -593.331317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.331317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.419381 (E_RNA) where: Base-Base interactions energy: -437.573 where: short stacking energy: -167.487 Base-Backbone interact. energy: -0.001 local terms energy: -155.845149 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -50.653 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: 191 Temperature: 1.050000 Total energy: -583.349933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.349933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.724259 (E_RNA) where: Base-Base interactions energy: -421.610 where: short stacking energy: -166.015 Base-Backbone interact. energy: -0.015 local terms energy: -162.099225 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -52.002 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -591.824162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.824162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.047727 (E_RNA) where: Base-Base interactions energy: -435.559 where: short stacking energy: -166.029 Base-Backbone interact. energy: -0.001 local terms energy: -156.487997 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -579.669830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.669830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.272651 (E_RNA) where: Base-Base interactions energy: -429.670 where: short stacking energy: -165.780 Base-Backbone interact. energy: -0.005 local terms energy: -150.597930 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -49.490 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: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -516.308457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.308457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.541579 (E_RNA) where: Base-Base interactions energy: -391.430 where: short stacking energy: -144.867 Base-Backbone interact. energy: 0.780 local terms energy: -125.892044 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -38.161 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: 191 Temperature: 1.250000 Total energy: -561.592884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.592884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.343825 (E_RNA) where: Base-Base interactions energy: -415.010 where: short stacking energy: -157.883 Base-Backbone interact. energy: -0.009 local terms energy: -147.325596 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -467.480615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.480615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.901588 (E_RNA) where: Base-Base interactions energy: -376.089 where: short stacking energy: -144.924 Base-Backbone interact. energy: -0.053 local terms energy: -119.763206 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: 27.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -477.887456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.887456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.757900 (E_RNA) where: Base-Base interactions energy: -355.493 where: short stacking energy: -127.514 Base-Backbone interact. energy: 0.132 local terms energy: -123.397257 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -613.370751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.370751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.695392 (E_RNA) where: Base-Base interactions energy: -449.476 where: short stacking energy: -176.492 Base-Backbone interact. energy: -0.290 local terms energy: -163.928951 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -52.477 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: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -605.722402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.722402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.286052 (E_RNA) where: Base-Base interactions energy: -440.604 where: short stacking energy: -168.729 Base-Backbone interact. energy: -0.001 local terms energy: -165.681025 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -596.219612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.219612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.425554 (E_RNA) where: Base-Base interactions energy: -445.028 where: short stacking energy: -175.519 Base-Backbone interact. energy: -0.002 local terms energy: -151.395338 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -49.299 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: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -585.976618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.976618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.135976 (E_RNA) where: Base-Base interactions energy: -430.379 where: short stacking energy: -164.438 Base-Backbone interact. energy: -0.000 local terms energy: -155.756668 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -52.045 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -597.747553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.747553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.886546 (E_RNA) where: Base-Base interactions energy: -431.923 where: short stacking energy: -167.715 Base-Backbone interact. energy: -0.001 local terms energy: -165.961791 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -50.812 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: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -572.514317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.514317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.153987 (E_RNA) where: Base-Base interactions energy: -417.035 where: short stacking energy: -155.325 Base-Backbone interact. energy: -0.001 local terms energy: -156.118305 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -566.242917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.242917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.616572 (E_RNA) where: Base-Base interactions energy: -417.015 where: short stacking energy: -164.209 Base-Backbone interact. energy: -0.009 local terms energy: -149.592075 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -501.112113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.112113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.337613 (E_RNA) where: Base-Base interactions energy: -370.811 where: short stacking energy: -135.830 Base-Backbone interact. energy: -0.115 local terms energy: -133.411432 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -480.016317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.016317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.129271 (E_RNA) where: Base-Base interactions energy: -370.969 where: short stacking energy: -152.462 Base-Backbone interact. energy: 0.987 local terms energy: -139.250716 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: 28.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -493.160030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.160030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.619552 (E_RNA) where: Base-Base interactions energy: -369.443 where: short stacking energy: -143.441 Base-Backbone interact. energy: 1.428 local terms energy: -126.604672 where: bonds (distance) C4'-P energy: -13.301 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -37.533 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: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -618.614348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.614348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.689263 (E_RNA) where: Base-Base interactions energy: -446.634 where: short stacking energy: -171.373 Base-Backbone interact. energy: -0.004 local terms energy: -172.051535 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -51.568 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: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -606.653268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.653268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.717883 (E_RNA) where: Base-Base interactions energy: -445.023 where: short stacking energy: -170.127 Base-Backbone interact. energy: -0.001 local terms energy: -161.694066 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -600.301592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.301592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.489188 (E_RNA) where: Base-Base interactions energy: -431.894 where: short stacking energy: -166.933 Base-Backbone interact. energy: -0.003 local terms energy: -168.592139 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -50.163 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: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -592.818332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.818332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.945166 (E_RNA) where: Base-Base interactions energy: -428.623 where: short stacking energy: -167.193 Base-Backbone interact. energy: -0.042 local terms energy: -164.279914 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -51.079 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: 193 Temperature: 1.100000 Total energy: -581.645318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.645318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.725950 (E_RNA) where: Base-Base interactions energy: -428.859 where: short stacking energy: -163.431 Base-Backbone interact. energy: -0.007 local terms energy: -152.859795 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -580.233024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.233024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.387924 (E_RNA) where: Base-Base interactions energy: -425.332 where: short stacking energy: -167.029 Base-Backbone interact. energy: -0.004 local terms energy: -155.052204 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -568.692056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.692056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.987019 (E_RNA) where: Base-Base interactions energy: -426.451 where: short stacking energy: -169.051 Base-Backbone interact. energy: -0.156 local terms energy: -143.379673 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -499.604925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.604925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.802390 (E_RNA) where: Base-Base interactions energy: -386.585 where: short stacking energy: -146.557 Base-Backbone interact. energy: 0.948 local terms energy: -138.848166 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -42.033 Dist. restrs. and SS energy: 24.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -505.331506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.331506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.946325 (E_RNA) where: Base-Base interactions energy: -380.985 where: short stacking energy: -142.435 Base-Backbone interact. energy: -0.117 local terms energy: -129.844099 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: 5.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -483.126065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.126065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.965419 (E_RNA) where: Base-Base interactions energy: -355.667 where: short stacking energy: -134.300 Base-Backbone interact. energy: 1.122 local terms energy: -135.419824 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -39.901 Dist. restrs. and SS energy: 6.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -611.188725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.188725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.427917 (E_RNA) where: Base-Base interactions energy: -445.112 where: short stacking energy: -172.302 Base-Backbone interact. energy: -0.000 local terms energy: -166.316159 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -602.935096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.935096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.223320 (E_RNA) where: Base-Base interactions energy: -444.538 where: short stacking energy: -171.848 Base-Backbone interact. energy: -0.240 local terms energy: -158.445701 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -598.872118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.872118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.962327 (E_RNA) where: Base-Base interactions energy: -440.832 where: short stacking energy: -171.433 Base-Backbone interact. energy: -0.147 local terms energy: -157.983765 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -592.802934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.802934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.934901 (E_RNA) where: Base-Base interactions energy: -436.258 where: short stacking energy: -173.879 Base-Backbone interact. energy: -0.001 local terms energy: -156.676319 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -583.565956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.565956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.969745 (E_RNA) where: Base-Base interactions energy: -429.449 where: short stacking energy: -167.069 Base-Backbone interact. energy: -0.001 local terms energy: -154.519894 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -586.641981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.641981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.782529 (E_RNA) where: Base-Base interactions energy: -426.637 where: short stacking energy: -165.877 Base-Backbone interact. energy: -0.428 local terms energy: -159.717349 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -49.865 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: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -574.317653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.317653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.431257 (E_RNA) where: Base-Base interactions energy: -427.495 where: short stacking energy: -165.595 Base-Backbone interact. energy: -0.239 local terms energy: -146.696927 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -501.517020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.517020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.061903 (E_RNA) where: Base-Base interactions energy: -379.365 where: short stacking energy: -146.190 Base-Backbone interact. energy: -0.004 local terms energy: -152.999713 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 29.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -498.751681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.751681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.005045 (E_RNA) where: Base-Base interactions energy: -373.192 where: short stacking energy: -136.737 Base-Backbone interact. energy: -0.141 local terms energy: -128.672456 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -513.791903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.791903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.310012 (E_RNA) where: Base-Base interactions energy: -381.493 where: short stacking energy: -141.803 Base-Backbone interact. energy: 5.016 local terms energy: -137.833069 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -36.018 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: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -615.711238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.711238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.755740 (E_RNA) where: Base-Base interactions energy: -446.504 where: short stacking energy: -172.301 Base-Backbone interact. energy: -0.001 local terms energy: -169.251059 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -49.375 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: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -608.009887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.009887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.310919 (E_RNA) where: Base-Base interactions energy: -444.434 where: short stacking energy: -169.238 Base-Backbone interact. energy: -0.007 local terms energy: -163.869782 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -596.930505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.930505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.204498 (E_RNA) where: Base-Base interactions energy: -438.740 where: short stacking energy: -171.196 Base-Backbone interact. energy: -0.038 local terms energy: -158.426332 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -586.192918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.192918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.513094 (E_RNA) where: Base-Base interactions energy: -432.880 where: short stacking energy: -167.354 Base-Backbone interact. energy: -0.005 local terms energy: -153.628150 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -50.028 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: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -592.601624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.601624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.802140 (E_RNA) where: Base-Base interactions energy: -432.828 where: short stacking energy: -165.118 Base-Backbone interact. energy: -0.001 local terms energy: -159.972815 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -49.814 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: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -571.736959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.736959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.420912 (E_RNA) where: Base-Base interactions energy: -425.249 where: short stacking energy: -165.704 Base-Backbone interact. energy: -0.044 local terms energy: -147.128297 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -573.411986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.411986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.677827 (E_RNA) where: Base-Base interactions energy: -424.476 where: short stacking energy: -166.898 Base-Backbone interact. energy: -0.002 local terms energy: -149.199696 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -507.531501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.531501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.633546 (E_RNA) where: Base-Base interactions energy: -376.367 where: short stacking energy: -140.324 Base-Backbone interact. energy: -0.748 local terms energy: -131.883751 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -496.281145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.281145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.668770 (E_RNA) where: Base-Base interactions energy: -389.115 where: short stacking energy: -149.878 Base-Backbone interact. energy: -0.006 local terms energy: -134.547336 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 27.388 (S_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: 195 Temperature: 1.350000 Total energy: -468.971127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.971127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.230352 (E_RNA) where: Base-Base interactions energy: -354.261 where: short stacking energy: -133.995 Base-Backbone interact. energy: -0.402 local terms energy: -120.567361 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -35.107 Dist. restrs. and SS energy: 6.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -600.498740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.498740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.606548 (E_RNA) where: Base-Base interactions energy: -439.441 where: short stacking energy: -171.106 Base-Backbone interact. energy: -0.013 local terms energy: -161.634577 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -602.942298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.942298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.319459 (E_RNA) where: Base-Base interactions energy: -437.672 where: short stacking energy: -172.627 Base-Backbone interact. energy: -0.003 local terms energy: -165.644086 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -600.960652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.960652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.027696 (E_RNA) where: Base-Base interactions energy: -432.308 where: short stacking energy: -168.244 Base-Backbone interact. energy: -0.003 local terms energy: -168.717686 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -36.246 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -591.005849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.005849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.423591 (E_RNA) where: Base-Base interactions energy: -428.995 where: short stacking energy: -165.887 Base-Backbone interact. energy: -0.041 local terms energy: -162.387659 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -589.965864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.965864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.199482 (E_RNA) where: Base-Base interactions energy: -438.186 where: short stacking energy: -168.259 Base-Backbone interact. energy: -0.000 local terms energy: -152.013091 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -50.764 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: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -588.942429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.942429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.045364 (E_RNA) where: Base-Base interactions energy: -435.759 where: short stacking energy: -168.152 Base-Backbone interact. energy: -0.006 local terms energy: -153.280590 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -50.707 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: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -575.360923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.360923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.713038 (E_RNA) where: Base-Base interactions energy: -423.527 where: short stacking energy: -162.698 Base-Backbone interact. energy: 1.000 local terms energy: -153.186280 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -49.551 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: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -516.612787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.612787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.306403 (E_RNA) where: Base-Base interactions energy: -383.790 where: short stacking energy: -146.746 Base-Backbone interact. energy: -0.623 local terms energy: -132.892780 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -41.194 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -491.016056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.016056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.469975 (E_RNA) where: Base-Base interactions energy: -386.578 where: short stacking energy: -149.293 Base-Backbone interact. energy: -0.296 local terms energy: -130.595518 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -12.339 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 26.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -486.578031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.578031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.537984 (E_RNA) where: Base-Base interactions energy: -371.031 where: short stacking energy: -137.586 Base-Backbone interact. energy: -0.863 local terms energy: -117.643875 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -603.458966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.458966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.566673 (E_RNA) where: Base-Base interactions energy: -439.917 where: short stacking energy: -170.040 Base-Backbone interact. energy: -0.008 local terms energy: -164.074290 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -52.005 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -606.073354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.073354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.368893 (E_RNA) where: Base-Base interactions energy: -434.249 where: short stacking energy: -167.556 Base-Backbone interact. energy: -0.004 local terms energy: -172.115244 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -598.703569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.703569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.983880 (E_RNA) where: Base-Base interactions energy: -438.567 where: short stacking energy: -168.590 Base-Backbone interact. energy: -0.245 local terms energy: -160.171464 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -592.098659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.098659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.475749 (E_RNA) where: Base-Base interactions energy: -421.897 where: short stacking energy: -162.293 Base-Backbone interact. energy: -0.001 local terms energy: -170.578330 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -577.847402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.847402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.019097 (E_RNA) where: Base-Base interactions energy: -433.350 where: short stacking energy: -169.625 Base-Backbone interact. energy: -0.042 local terms energy: -144.627130 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -48.622 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: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -578.535398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.535398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.910020 (E_RNA) where: Base-Base interactions energy: -432.151 where: short stacking energy: -165.797 Base-Backbone interact. energy: -0.001 local terms energy: -146.757211 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -47.252 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: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -550.408450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.408450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.615248 (E_RNA) where: Base-Base interactions energy: -431.308 where: short stacking energy: -168.491 Base-Backbone interact. energy: -0.164 local terms energy: -119.143454 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -8.333 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -512.154672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.154672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.439561 (E_RNA) where: Base-Base interactions energy: -386.384 where: short stacking energy: -142.500 Base-Backbone interact. energy: -0.201 local terms energy: -126.855115 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -38.660 Dist. restrs. and SS energy: 1.285 (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: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -477.203409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.203409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.898705 (E_RNA) where: Base-Base interactions energy: -373.317 where: short stacking energy: -146.879 Base-Backbone interact. energy: -0.014 local terms energy: -126.990202 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -43.673 Dist. restrs. and SS energy: 22.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -479.027943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.027943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.663580 (E_RNA) where: Base-Base interactions energy: -358.912 where: short stacking energy: -130.172 Base-Backbone interact. energy: 9.031 local terms energy: -130.782419 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -35.833 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -606.264931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.264931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.628760 (E_RNA) where: Base-Base interactions energy: -441.698 where: short stacking energy: -170.276 Base-Backbone interact. energy: -0.002 local terms energy: -164.928177 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -49.989 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: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -605.300247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.300247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.376683 (E_RNA) where: Base-Base interactions energy: -446.522 where: short stacking energy: -173.744 Base-Backbone interact. energy: -0.043 local terms energy: -159.198272 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -24.099 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: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -599.334765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.334765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.518292 (E_RNA) where: Base-Base interactions energy: -439.380 where: short stacking energy: -164.674 Base-Backbone interact. energy: -0.280 local terms energy: -160.342921 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -593.686050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.686050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.993157 (E_RNA) where: Base-Base interactions energy: -424.923 where: short stacking energy: -160.451 Base-Backbone interact. energy: -0.015 local terms energy: -169.055567 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -50.980 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: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -592.734730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.734730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.846554 (E_RNA) where: Base-Base interactions energy: -432.737 where: short stacking energy: -166.560 Base-Backbone interact. energy: -0.320 local terms energy: -159.789394 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -49.528 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: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -576.761888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.761888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.156240 (E_RNA) where: Base-Base interactions energy: -422.572 where: short stacking energy: -161.120 Base-Backbone interact. energy: -0.000 local terms energy: -154.584282 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -49.834 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: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -522.645306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.645306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.879686 (E_RNA) where: Base-Base interactions energy: -385.041 where: short stacking energy: -145.061 Base-Backbone interact. energy: -0.150 local terms energy: -141.680072 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -41.049 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.991 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -555.858375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.858375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.608150 (E_RNA) where: Base-Base interactions energy: -413.864 where: short stacking energy: -157.800 Base-Backbone interact. energy: -0.001 local terms energy: -143.134568 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -490.347169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.347169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.952031 (E_RNA) where: Base-Base interactions energy: -354.519 where: short stacking energy: -130.400 Base-Backbone interact. energy: 1.011 local terms energy: -137.443531 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -476.378642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.378642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.122304 (E_RNA) where: Base-Base interactions energy: -368.848 where: short stacking energy: -138.703 Base-Backbone interact. energy: -0.177 local terms energy: -136.214243 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: 28.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -606.040090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.040090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.100693 (E_RNA) where: Base-Base interactions energy: -445.719 where: short stacking energy: -169.594 Base-Backbone interact. energy: -0.000 local terms energy: -160.381055 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -51.191 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: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -599.810533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.810533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.096494 (E_RNA) where: Base-Base interactions energy: -436.351 where: short stacking energy: -173.572 Base-Backbone interact. energy: -0.001 local terms energy: -163.744198 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -51.622 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: 199 Temperature: 1.000000 Total energy: -591.936976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.936976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.026545 (E_RNA) where: Base-Base interactions energy: -433.897 where: short stacking energy: -162.213 Base-Backbone interact. energy: -0.001 local terms energy: -158.128338 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -585.815479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.815479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.159444 (E_RNA) where: Base-Base interactions energy: -432.492 where: short stacking energy: -168.761 Base-Backbone interact. energy: -0.001 local terms energy: -153.666413 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -578.161762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.161762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.641500 (E_RNA) where: Base-Base interactions energy: -427.354 where: short stacking energy: -164.109 Base-Backbone interact. energy: -0.001 local terms energy: -151.287085 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -573.911408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.911408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.318384 (E_RNA) where: Base-Base interactions energy: -417.521 where: short stacking energy: -158.991 Base-Backbone interact. energy: -0.004 local terms energy: -156.794051 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -49.414 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: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -519.554505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.554505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.512172 (E_RNA) where: Base-Base interactions energy: -383.799 where: short stacking energy: -130.468 Base-Backbone interact. energy: 0.493 local terms energy: -138.206520 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -40.481 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -567.571296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.571296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.843784 (E_RNA) where: Base-Base interactions energy: -423.358 where: short stacking energy: -160.132 Base-Backbone interact. energy: -0.002 local terms energy: -144.484030 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -503.470955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.470955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.142971 (E_RNA) where: Base-Base interactions energy: -368.442 where: short stacking energy: -141.123 Base-Backbone interact. energy: 0.687 local terms energy: -138.388703 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -42.077 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: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -482.578445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.578445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.081702 (E_RNA) where: Base-Base interactions energy: -371.490 where: short stacking energy: -149.356 Base-Backbone interact. energy: 2.066 local terms energy: -141.226141 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 27.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -601.795182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.795182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.298605 (E_RNA) where: Base-Base interactions energy: -436.619 where: short stacking energy: -166.067 Base-Backbone interact. energy: -0.040 local terms energy: -165.639533 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -52.002 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: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -597.696621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.696621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.012534 (E_RNA) where: Base-Base interactions energy: -439.575 where: short stacking energy: -169.884 Base-Backbone interact. energy: -0.028 local terms energy: -158.409427 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -48.235 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: 3, replica: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -596.697543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.697543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.083646 (E_RNA) where: Base-Base interactions energy: -439.992 where: short stacking energy: -167.896 Base-Backbone interact. energy: -0.245 local terms energy: -157.715171 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -593.278642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.278642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.656836 (E_RNA) where: Base-Base interactions energy: -432.595 where: short stacking energy: -172.491 Base-Backbone interact. energy: -0.003 local terms energy: -161.058466 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -49.146 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: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -580.489211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.489211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.970901 (E_RNA) where: Base-Base interactions energy: -421.801 where: short stacking energy: -166.224 Base-Backbone interact. energy: -0.041 local terms energy: -159.128197 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -579.935426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.935426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.252227 (E_RNA) where: Base-Base interactions energy: -428.124 where: short stacking energy: -160.417 Base-Backbone interact. energy: -0.002 local terms energy: -152.126737 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -574.878387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.878387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.251847 (E_RNA) where: Base-Base interactions energy: -420.196 where: short stacking energy: -161.481 Base-Backbone interact. energy: -0.017 local terms energy: -155.039168 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -509.173128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.173128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.876750 (E_RNA) where: Base-Base interactions energy: -372.785 where: short stacking energy: -139.319 Base-Backbone interact. energy: -1.363 local terms energy: -135.729515 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -38.676 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -486.713915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.713915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.054186 (E_RNA) where: Base-Base interactions energy: -377.477 where: short stacking energy: -146.740 Base-Backbone interact. energy: 0.477 local terms energy: -136.053382 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -44.795 Dist. restrs. and SS energy: 26.340 (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: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -504.499045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.499045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.670145 (E_RNA) where: Base-Base interactions energy: -373.480 where: short stacking energy: -142.330 Base-Backbone interact. energy: -0.589 local terms energy: -131.601399 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -39.141 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: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -605.110716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.110716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.627133 (E_RNA) where: Base-Base interactions energy: -434.559 where: short stacking energy: -164.788 Base-Backbone interact. energy: -0.008 local terms energy: -171.059135 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -605.493338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.493338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.752547 (E_RNA) where: Base-Base interactions energy: -442.393 where: short stacking energy: -174.487 Base-Backbone interact. energy: 1.591 local terms energy: -164.949952 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -51.119 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: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -595.928095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.928095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.037233 (E_RNA) where: Base-Base interactions energy: -444.476 where: short stacking energy: -170.838 Base-Backbone interact. energy: -0.239 local terms energy: -151.321934 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -597.388294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.388294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.574423 (E_RNA) where: Base-Base interactions energy: -433.512 where: short stacking energy: -168.049 Base-Backbone interact. energy: -0.002 local terms energy: -164.060724 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -36.020 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -50.728 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: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -582.430522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.430522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.043463 (E_RNA) where: Base-Base interactions energy: -429.293 where: short stacking energy: -169.130 Base-Backbone interact. energy: -0.179 local terms energy: -153.571289 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -574.656035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.656035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.049138 (E_RNA) where: Base-Base interactions energy: -418.447 where: short stacking energy: -165.253 Base-Backbone interact. energy: -0.006 local terms energy: -156.595884 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -50.998 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: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -575.887029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.887029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.234312 (E_RNA) where: Base-Base interactions energy: -420.485 where: short stacking energy: -161.369 Base-Backbone interact. energy: -0.006 local terms energy: -155.743213 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -524.317697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.317697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.573098 (E_RNA) where: Base-Base interactions energy: -384.387 where: short stacking energy: -147.815 Base-Backbone interact. energy: -0.231 local terms energy: -141.954678 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -42.120 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: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -496.726873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.726873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.296762 (E_RNA) where: Base-Base interactions energy: -384.049 where: short stacking energy: -150.508 Base-Backbone interact. energy: -0.006 local terms energy: -142.241899 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -46.010 Dist. restrs. and SS energy: 29.570 (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: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -502.526144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.526144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.784580 (E_RNA) where: Base-Base interactions energy: -376.051 where: short stacking energy: -136.197 Base-Backbone interact. energy: 3.926 local terms energy: -132.659177 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -613.606018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.606018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.692697 (E_RNA) where: Base-Base interactions energy: -443.733 where: short stacking energy: -170.735 Base-Backbone interact. energy: -0.033 local terms energy: -169.926841 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -52.779 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -600.074180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.074180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.139497 (E_RNA) where: Base-Base interactions energy: -432.189 where: short stacking energy: -167.164 Base-Backbone interact. energy: -0.002 local terms energy: -168.462756 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -599.803723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.803723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.115919 (E_RNA) where: Base-Base interactions energy: -430.334 where: short stacking energy: -167.912 Base-Backbone interact. energy: -0.020 local terms energy: -169.761954 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -595.004030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.004030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.534878 (E_RNA) where: Base-Base interactions energy: -439.921 where: short stacking energy: -169.669 Base-Backbone interact. energy: -0.004 local terms energy: -155.609628 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -51.720 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -583.452288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.452288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.791327 (E_RNA) where: Base-Base interactions energy: -434.262 where: short stacking energy: -171.706 Base-Backbone interact. energy: -0.001 local terms energy: -149.527795 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -579.402735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.402735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.735682 (E_RNA) where: Base-Base interactions energy: -417.910 where: short stacking energy: -155.111 Base-Backbone interact. energy: -0.002 local terms energy: -161.824085 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -48.115 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: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -581.107165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.107165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.236362 (E_RNA) where: Base-Base interactions energy: -428.450 where: short stacking energy: -165.979 Base-Backbone interact. energy: -0.002 local terms energy: -152.783996 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -499.934086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.934086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.782246 (E_RNA) where: Base-Base interactions energy: -377.244 where: short stacking energy: -140.629 Base-Backbone interact. energy: 0.000 local terms energy: -123.802590 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -36.592 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -488.695848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.695848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.544221 (E_RNA) where: Base-Base interactions energy: -368.128 where: short stacking energy: -133.133 Base-Backbone interact. energy: 0.142 local terms energy: -126.557530 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -35.437 Dist. restrs. and SS energy: 5.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -463.479615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.479615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.570987 (E_RNA) where: Base-Base interactions energy: -375.954 where: short stacking energy: -142.192 Base-Backbone interact. energy: -0.354 local terms energy: -115.375776 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -43.089 Dist. restrs. and SS energy: 28.091 (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: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -608.390367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.390367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.390367 (E_RNA) where: Base-Base interactions energy: -443.009 where: short stacking energy: -167.978 Base-Backbone interact. energy: -0.047 local terms energy: -165.450611 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -614.970195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.970195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.087612 (E_RNA) where: Base-Base interactions energy: -441.005 where: short stacking energy: -171.782 Base-Backbone interact. energy: -0.001 local terms energy: -174.081740 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -49.914 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: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -601.740117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.740117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.875483 (E_RNA) where: Base-Base interactions energy: -436.910 where: short stacking energy: -165.181 Base-Backbone interact. energy: -0.001 local terms energy: -164.992612 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -583.753028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.753028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.766328 (E_RNA) where: Base-Base interactions energy: -424.621 where: short stacking energy: -160.589 Base-Backbone interact. energy: -0.004 local terms energy: -159.141319 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -577.155893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.155893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.808578 (E_RNA) where: Base-Base interactions energy: -425.672 where: short stacking energy: -170.059 Base-Backbone interact. energy: -0.006 local terms energy: -152.131418 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -578.807287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.807287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.963339 (E_RNA) where: Base-Base interactions energy: -429.239 where: short stacking energy: -160.860 Base-Backbone interact. energy: -0.009 local terms energy: -149.715472 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -51.977 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: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -571.730124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.730124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.026228 (E_RNA) where: Base-Base interactions energy: -431.966 where: short stacking energy: -164.478 Base-Backbone interact. energy: -0.043 local terms energy: -140.028253 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -525.337276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.337276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.658790 (E_RNA) where: Base-Base interactions energy: -393.034 where: short stacking energy: -144.687 Base-Backbone interact. energy: -0.850 local terms energy: -131.775083 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -485.690257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.690257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.256801 (E_RNA) where: Base-Base interactions energy: -361.021 where: short stacking energy: -132.697 Base-Backbone interact. energy: 3.632 local terms energy: -129.867956 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -35.253 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -491.962538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.962538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.378841 (E_RNA) where: Base-Base interactions energy: -380.592 where: short stacking energy: -152.987 Base-Backbone interact. energy: -0.009 local terms energy: -139.777568 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 28.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -613.232360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.232360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.468811 (E_RNA) where: Base-Base interactions energy: -448.425 where: short stacking energy: -173.934 Base-Backbone interact. energy: -0.000 local terms energy: -165.043469 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -596.759001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.759001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.093801 (E_RNA) where: Base-Base interactions energy: -441.208 where: short stacking energy: -170.240 Base-Backbone interact. energy: -0.001 local terms energy: -155.883916 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -593.037297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.037297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.471942 (E_RNA) where: Base-Base interactions energy: -434.987 where: short stacking energy: -171.837 Base-Backbone interact. energy: -0.004 local terms energy: -158.480768 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -592.917686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.917686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.015171 (E_RNA) where: Base-Base interactions energy: -442.326 where: short stacking energy: -170.155 Base-Backbone interact. energy: -0.002 local terms energy: -150.687513 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -49.874 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: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -578.969994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.969994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.231652 (E_RNA) where: Base-Base interactions energy: -425.766 where: short stacking energy: -164.332 Base-Backbone interact. energy: 1.099 local terms energy: -154.563786 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -591.021979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.021979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.144995 (E_RNA) where: Base-Base interactions energy: -427.085 where: short stacking energy: -167.870 Base-Backbone interact. energy: -0.290 local terms energy: -163.770306 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -582.797105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.797105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.123762 (E_RNA) where: Base-Base interactions energy: -432.900 where: short stacking energy: -162.572 Base-Backbone interact. energy: -0.001 local terms energy: -150.222275 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -49.448 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: 204 Temperature: 1.250000 Total energy: -514.790983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.790983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.085657 (E_RNA) where: Base-Base interactions energy: -389.414 where: short stacking energy: -137.492 Base-Backbone interact. energy: 2.875 local terms energy: -128.546067 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -501.070049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.070049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.794992 (E_RNA) where: Base-Base interactions energy: -388.615 where: short stacking energy: -149.389 Base-Backbone interact. energy: -0.056 local terms energy: -143.116053 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 29.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -487.396634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.396634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.921452 (E_RNA) where: Base-Base interactions energy: -356.706 where: short stacking energy: -135.144 Base-Backbone interact. energy: 2.033 local terms energy: -134.248827 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -40.246 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -617.164743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.164743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.562652 (E_RNA) where: Base-Base interactions energy: -446.105 where: short stacking energy: -172.394 Base-Backbone interact. energy: -0.001 local terms energy: -171.456671 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -53.065 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: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -595.378795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.378795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.549881 (E_RNA) where: Base-Base interactions energy: -435.397 where: short stacking energy: -170.513 Base-Backbone interact. energy: -0.577 local terms energy: -159.575781 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -599.109088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.109088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.278671 (E_RNA) where: Base-Base interactions energy: -441.355 where: short stacking energy: -172.092 Base-Backbone interact. energy: 1.347 local terms energy: -159.536230 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -592.502894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.502894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.937009 (E_RNA) where: Base-Base interactions energy: -438.586 where: short stacking energy: -172.616 Base-Backbone interact. energy: -0.042 local terms energy: -154.308939 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -581.207015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.207015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.255715 (E_RNA) where: Base-Base interactions energy: -429.781 where: short stacking energy: -165.423 Base-Backbone interact. energy: -0.000 local terms energy: -151.474640 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -50.425 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: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -571.617773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.617773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.014193 (E_RNA) where: Base-Base interactions energy: -422.652 where: short stacking energy: -164.798 Base-Backbone interact. energy: -0.156 local terms energy: -149.206060 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -572.062865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.062865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.845435 (E_RNA) where: Base-Base interactions energy: -415.397 where: short stacking energy: -159.927 Base-Backbone interact. energy: -0.002 local terms energy: -157.446293 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -496.037878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.037878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.767941 (E_RNA) where: Base-Base interactions energy: -393.161 where: short stacking energy: -156.569 Base-Backbone interact. energy: -0.053 local terms energy: -128.849842 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 25.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -495.251921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.251921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.354833 (E_RNA) where: Base-Base interactions energy: -370.455 where: short stacking energy: -134.983 Base-Backbone interact. energy: -1.593 local terms energy: -124.306221 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -38.843 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: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -480.620387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.620387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.316549 (E_RNA) where: Base-Base interactions energy: -354.344 where: short stacking energy: -124.006 Base-Backbone interact. energy: 1.049 local terms energy: -128.021548 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -609.380522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.380522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.710337 (E_RNA) where: Base-Base interactions energy: -439.726 where: short stacking energy: -170.315 Base-Backbone interact. energy: -0.000 local terms energy: -169.983914 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -51.846 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: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -604.938893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.938893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.120993 (E_RNA) where: Base-Base interactions energy: -440.070 where: short stacking energy: -169.516 Base-Backbone interact. energy: -0.002 local terms energy: -165.048907 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -597.122880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.122880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.399919 (E_RNA) where: Base-Base interactions energy: -439.757 where: short stacking energy: -168.374 Base-Backbone interact. energy: -0.004 local terms energy: -157.639689 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -584.378407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.378407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.639720 (E_RNA) where: Base-Base interactions energy: -437.281 where: short stacking energy: -169.922 Base-Backbone interact. energy: -0.303 local terms energy: -147.985550 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -52.263 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -591.786939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.786939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.119835 (E_RNA) where: Base-Base interactions energy: -444.551 where: short stacking energy: -170.137 Base-Backbone interact. energy: -0.001 local terms energy: -147.567278 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -49.375 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: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -566.633801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.633801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.945543 (E_RNA) where: Base-Base interactions energy: -416.463 where: short stacking energy: -158.436 Base-Backbone interact. energy: -0.001 local terms energy: -150.481972 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -580.821962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.821962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.215302 (E_RNA) where: Base-Base interactions energy: -424.984 where: short stacking energy: -160.002 Base-Backbone interact. energy: -0.045 local terms energy: -156.185977 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -498.131559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.131559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.700654 (E_RNA) where: Base-Base interactions energy: -387.889 where: short stacking energy: -156.069 Base-Backbone interact. energy: -0.015 local terms energy: -138.796810 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 28.569 (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: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -490.925398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.925398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.845615 (E_RNA) where: Base-Base interactions energy: -365.356 where: short stacking energy: -131.325 Base-Backbone interact. energy: 0.360 local terms energy: -129.849939 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -42.170 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -474.832931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.832931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.557972 (E_RNA) where: Base-Base interactions energy: -343.624 where: short stacking energy: -124.849 Base-Backbone interact. energy: -0.646 local terms energy: -133.287366 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -610.337793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.337793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.436883 (E_RNA) where: Base-Base interactions energy: -436.074 where: short stacking energy: -167.744 Base-Backbone interact. energy: -0.001 local terms energy: -174.362208 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -52.427 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -597.709520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.709520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.055653 (E_RNA) where: Base-Base interactions energy: -436.157 where: short stacking energy: -172.059 Base-Backbone interact. energy: -0.094 local terms energy: -161.804495 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -596.858037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.858037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.265015 (E_RNA) where: Base-Base interactions energy: -438.845 where: short stacking energy: -167.453 Base-Backbone interact. energy: -0.005 local terms energy: -158.550422 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -51.925 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -593.759029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.759029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.055477 (E_RNA) where: Base-Base interactions energy: -431.583 where: short stacking energy: -168.530 Base-Backbone interact. energy: 0.559 local terms energy: -163.354922 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -582.897663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.897663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.596606 (E_RNA) where: Base-Base interactions energy: -420.183 where: short stacking energy: -167.106 Base-Backbone interact. energy: -0.001 local terms energy: -163.412737 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -582.663443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.663443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.857490 (E_RNA) where: Base-Base interactions energy: -431.568 where: short stacking energy: -162.542 Base-Backbone interact. energy: -0.001 local terms energy: -151.289154 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -571.875866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.875866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.193491 (E_RNA) where: Base-Base interactions energy: -423.974 where: short stacking energy: -166.196 Base-Backbone interact. energy: -0.003 local terms energy: -148.215963 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -51.795 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: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -515.527064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.527064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.004463 (E_RNA) where: Base-Base interactions energy: -386.134 where: short stacking energy: -138.263 Base-Backbone interact. energy: 2.112 local terms energy: -131.982925 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -491.783536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.783536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.387197 (E_RNA) where: Base-Base interactions energy: -382.350 where: short stacking energy: -147.574 Base-Backbone interact. energy: -0.004 local terms energy: -134.646745 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -10.152 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 23.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -472.275706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.275706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.144744 (E_RNA) where: Base-Base interactions energy: -361.352 where: short stacking energy: -133.594 Base-Backbone interact. energy: -0.181 local terms energy: -115.611531 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 4.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -612.122067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.122067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.141444 (E_RNA) where: Base-Base interactions energy: -445.554 where: short stacking energy: -168.642 Base-Backbone interact. energy: -0.045 local terms energy: -166.542241 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -605.561157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.561157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.831580 (E_RNA) where: Base-Base interactions energy: -438.513 where: short stacking energy: -168.443 Base-Backbone interact. energy: -0.001 local terms energy: -167.317954 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -589.638616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.638616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.910252 (E_RNA) where: Base-Base interactions energy: -440.834 where: short stacking energy: -168.125 Base-Backbone interact. energy: -0.007 local terms energy: -149.069357 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -49.083 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: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -587.840603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.840603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.109588 (E_RNA) where: Base-Base interactions energy: -429.234 where: short stacking energy: -161.429 Base-Backbone interact. energy: -0.006 local terms energy: -158.894123 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.269 (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: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -586.796050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.796050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.048938 (E_RNA) where: Base-Base interactions energy: -433.538 where: short stacking energy: -168.733 Base-Backbone interact. energy: -0.000 local terms energy: -153.510873 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -49.220 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: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -578.013035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.013035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.690749 (E_RNA) where: Base-Base interactions energy: -434.105 where: short stacking energy: -170.611 Base-Backbone interact. energy: -0.579 local terms energy: -144.006426 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -572.093564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.093564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.624143 (E_RNA) where: Base-Base interactions energy: -422.857 where: short stacking energy: -163.725 Base-Backbone interact. energy: -0.008 local terms energy: -149.759222 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -45.729 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -514.221506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.221506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.533151 (E_RNA) where: Base-Base interactions energy: -385.693 where: short stacking energy: -134.951 Base-Backbone interact. energy: 1.672 local terms energy: -130.512231 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -42.635 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -487.119236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.119236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.107426 (E_RNA) where: Base-Base interactions energy: -369.813 where: short stacking energy: -140.964 Base-Backbone interact. energy: 0.370 local terms energy: -118.664652 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -491.990708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.990708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.844704 (E_RNA) where: Base-Base interactions energy: -374.958 where: short stacking energy: -147.889 Base-Backbone interact. energy: -0.042 local terms energy: -147.580214 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 24.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.736 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -602.824994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.824994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.841576 (E_RNA) where: Base-Base interactions energy: -439.084 where: short stacking energy: -171.043 Base-Backbone interact. energy: -0.002 local terms energy: -163.756243 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -610.098422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.098422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.126784 (E_RNA) where: Base-Base interactions energy: -443.363 where: short stacking energy: -172.576 Base-Backbone interact. energy: -0.032 local terms energy: -166.731267 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -52.107 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -586.407817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.407817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.461976 (E_RNA) where: Base-Base interactions energy: -432.312 where: short stacking energy: -168.619 Base-Backbone interact. energy: -0.001 local terms energy: -154.148962 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -48.823 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: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -589.306076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.306076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.571181 (E_RNA) where: Base-Base interactions energy: -434.170 where: short stacking energy: -166.647 Base-Backbone interact. energy: -0.001 local terms energy: -155.918557 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.265 (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: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -580.592169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.592169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.848930 (E_RNA) where: Base-Base interactions energy: -432.793 where: short stacking energy: -167.606 Base-Backbone interact. energy: -0.003 local terms energy: -148.053828 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -46.174 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: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -578.988296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.988296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.468323 (E_RNA) where: Base-Base interactions energy: -422.257 where: short stacking energy: -161.488 Base-Backbone interact. energy: -0.001 local terms energy: -157.211124 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -49.038 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: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -564.144792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.144792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.403807 (E_RNA) where: Base-Base interactions energy: -405.493 where: short stacking energy: -158.147 Base-Backbone interact. energy: -0.022 local terms energy: -158.888528 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -46.806 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: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -505.805942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.805942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.062709 (E_RNA) where: Base-Base interactions energy: -380.371 where: short stacking energy: -142.700 Base-Backbone interact. energy: 3.362 local terms energy: -129.053950 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -41.481 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -481.885630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.885630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.143284 (E_RNA) where: Base-Base interactions energy: -365.522 where: short stacking energy: -133.938 Base-Backbone interact. energy: -0.069 local terms energy: -118.552533 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: 2.258 (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: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -500.487838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.487838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.245633 (E_RNA) where: Base-Base interactions energy: -386.048 where: short stacking energy: -148.933 Base-Backbone interact. energy: -0.167 local terms energy: -143.957429 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 28.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -612.707928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.707928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.932947 (E_RNA) where: Base-Base interactions energy: -449.890 where: short stacking energy: -171.347 Base-Backbone interact. energy: -0.041 local terms energy: -163.001495 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -51.932 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: 210 Temperature: 0.950000 Total energy: -612.086117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.086117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.330873 (E_RNA) where: Base-Base interactions energy: -441.035 where: short stacking energy: -170.156 Base-Backbone interact. energy: -0.007 local terms energy: -171.288500 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -53.722 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: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -597.107827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.107827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.694834 (E_RNA) where: Base-Base interactions energy: -435.396 where: short stacking energy: -167.590 Base-Backbone interact. energy: -0.001 local terms energy: -162.917448 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -582.880604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.880604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.051644 (E_RNA) where: Base-Base interactions energy: -429.525 where: short stacking energy: -165.831 Base-Backbone interact. energy: -0.002 local terms energy: -153.524302 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -581.034451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.034451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.271003 (E_RNA) where: Base-Base interactions energy: -427.524 where: short stacking energy: -162.383 Base-Backbone interact. energy: -0.630 local terms energy: -153.117272 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -48.227 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: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -569.775173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.775173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.983139 (E_RNA) where: Base-Base interactions energy: -426.386 where: short stacking energy: -163.996 Base-Backbone interact. energy: -0.004 local terms energy: -143.593249 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -50.100 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: 210 Temperature: 1.200000 Total energy: -520.659748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.659748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.001360 (E_RNA) where: Base-Base interactions energy: -386.129 where: short stacking energy: -140.744 Base-Backbone interact. energy: 1.112 local terms energy: -135.984687 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -40.305 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -562.099230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.099230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.572846 (E_RNA) where: Base-Base interactions energy: -410.195 where: short stacking energy: -165.637 Base-Backbone interact. energy: -0.015 local terms energy: -152.362618 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -47.944 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: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -487.488528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.488528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.362268 (E_RNA) where: Base-Base interactions energy: -368.805 where: short stacking energy: -123.423 Base-Backbone interact. energy: 1.998 local terms energy: -121.554676 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -34.643 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: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -499.819740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.819740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.901433 (E_RNA) where: Base-Base interactions energy: -381.426 where: short stacking energy: -151.124 Base-Backbone interact. energy: -0.126 local terms energy: -147.308444 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 28.082 (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: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -612.921998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.921998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.108124 (E_RNA) where: Base-Base interactions energy: -448.275 where: short stacking energy: -177.463 Base-Backbone interact. energy: -0.045 local terms energy: -164.787592 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -50.136 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: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -611.622042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.622042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.878891 (E_RNA) where: Base-Base interactions energy: -448.421 where: short stacking energy: -171.704 Base-Backbone interact. energy: 0.320 local terms energy: -163.778088 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -50.416 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: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -601.183872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.183872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.424574 (E_RNA) where: Base-Base interactions energy: -436.759 where: short stacking energy: -172.477 Base-Backbone interact. energy: -0.001 local terms energy: -164.664517 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -582.757935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.757935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.219397 (E_RNA) where: Base-Base interactions energy: -422.028 where: short stacking energy: -162.183 Base-Backbone interact. energy: -0.122 local terms energy: -161.081785 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -586.949170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.949170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.388855 (E_RNA) where: Base-Base interactions energy: -439.645 where: short stacking energy: -166.083 Base-Backbone interact. energy: -0.333 local terms energy: -147.410598 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -523.180757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.180757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.755863 (E_RNA) where: Base-Base interactions energy: -383.067 where: short stacking energy: -135.259 Base-Backbone interact. energy: 2.209 local terms energy: -142.898016 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -43.151 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: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -578.690277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.690277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.036711 (E_RNA) where: Base-Base interactions energy: -428.078 where: short stacking energy: -162.932 Base-Backbone interact. energy: -0.002 local terms energy: -150.957095 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -50.338 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: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -488.742462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.742462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.102502 (E_RNA) where: Base-Base interactions energy: -368.510 where: short stacking energy: -131.233 Base-Backbone interact. energy: -0.208 local terms energy: -120.384302 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -33.485 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: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -548.037740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.037740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.801343 (E_RNA) where: Base-Base interactions energy: -413.449 where: short stacking energy: -157.086 Base-Backbone interact. energy: -0.015 local terms energy: -135.337150 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -510.959944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.959944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.796664 (E_RNA) where: Base-Base interactions energy: -393.817 where: short stacking energy: -158.441 Base-Backbone interact. energy: -0.002 local terms energy: -143.056208 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -46.031 Dist. restrs. and SS energy: 25.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -604.344396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.344396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.560592 (E_RNA) where: Base-Base interactions energy: -443.035 where: short stacking energy: -166.654 Base-Backbone interact. energy: -0.001 local terms energy: -161.524857 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -49.829 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: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -600.550022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.550022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.663331 (E_RNA) where: Base-Base interactions energy: -448.176 where: short stacking energy: -174.285 Base-Backbone interact. energy: -0.001 local terms energy: -152.487060 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -49.705 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: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -596.905204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.905204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.051867 (E_RNA) where: Base-Base interactions energy: -435.092 where: short stacking energy: -167.569 Base-Backbone interact. energy: -0.003 local terms energy: -161.957289 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -49.399 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: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -595.357619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.357619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.671370 (E_RNA) where: Base-Base interactions energy: -438.944 where: short stacking energy: -168.459 Base-Backbone interact. energy: -0.002 local terms energy: -156.724687 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -586.635875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.635875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.974929 (E_RNA) where: Base-Base interactions energy: -429.662 where: short stacking energy: -171.031 Base-Backbone interact. energy: -0.003 local terms energy: -157.310001 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -48.724 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: 212 Temperature: 1.150000 Total energy: -521.538229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.538229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.985495 (E_RNA) where: Base-Base interactions energy: -389.337 where: short stacking energy: -144.216 Base-Backbone interact. energy: 4.377 local terms energy: -137.025859 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -580.509620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.509620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.832219 (E_RNA) where: Base-Base interactions energy: -430.768 where: short stacking energy: -167.051 Base-Backbone interact. energy: -0.002 local terms energy: -150.062048 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -493.647161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.647161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.384804 (E_RNA) where: Base-Base interactions energy: -363.614 where: short stacking energy: -137.402 Base-Backbone interact. energy: -0.423 local terms energy: -131.347571 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -34.594 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -558.553270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.553270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.980713 (E_RNA) where: Base-Base interactions energy: -421.680 where: short stacking energy: -164.578 Base-Backbone interact. energy: -0.035 local terms energy: -137.265281 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -48.148 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: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -495.373706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.373706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.473708 (E_RNA) where: Base-Base interactions energy: -391.606 where: short stacking energy: -159.995 Base-Backbone interact. energy: -0.004 local terms energy: -131.864078 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 28.100 (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: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -609.547417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.547417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.746259 (E_RNA) where: Base-Base interactions energy: -442.233 where: short stacking energy: -171.716 Base-Backbone interact. energy: -0.001 local terms energy: -167.512446 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -50.975 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: 213 Temperature: 0.950000 Total energy: -609.061730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.061730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.155301 (E_RNA) where: Base-Base interactions energy: -447.553 where: short stacking energy: -169.407 Base-Backbone interact. energy: -0.000 local terms energy: -161.601468 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -50.946 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: 213 Temperature: 1.000000 Total energy: -598.993698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.993698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.050004 (E_RNA) where: Base-Base interactions energy: -434.440 where: short stacking energy: -169.560 Base-Backbone interact. energy: -0.001 local terms energy: -165.110619 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -579.177916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.177916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.423023 (E_RNA) where: Base-Base interactions energy: -430.192 where: short stacking energy: -162.680 Base-Backbone interact. energy: -0.020 local terms energy: -149.210682 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -590.469417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.469417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.641732 (E_RNA) where: Base-Base interactions energy: -436.325 where: short stacking energy: -166.411 Base-Backbone interact. energy: -0.290 local terms energy: -154.026831 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -583.431967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.431967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.541447 (E_RNA) where: Base-Base interactions energy: -434.118 where: short stacking energy: -163.688 Base-Backbone interact. energy: -0.000 local terms energy: -149.423331 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -526.162793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.162793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.628742 (E_RNA) where: Base-Base interactions energy: -387.571 where: short stacking energy: -143.167 Base-Backbone interact. energy: -0.895 local terms energy: -138.162709 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -38.888 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: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -559.421897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.421897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.061048 (E_RNA) where: Base-Base interactions energy: -420.684 where: short stacking energy: -162.146 Base-Backbone interact. energy: -0.003 local terms energy: -139.374194 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -493.554166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.554166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.733938 (E_RNA) where: Base-Base interactions energy: -362.828 where: short stacking energy: -144.192 Base-Backbone interact. energy: -0.482 local terms energy: -132.423891 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -36.410 Dist. restrs. and SS energy: 2.180 (S_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: 213 Temperature: 1.350000 Total energy: -490.801008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.801008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.191448 (E_RNA) where: Base-Base interactions energy: -380.427 where: short stacking energy: -151.400 Base-Backbone interact. energy: -0.006 local terms energy: -135.758585 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 25.390 (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: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -607.977385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.977385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.048743 (E_RNA) where: Base-Base interactions energy: -444.314 where: short stacking energy: -171.872 Base-Backbone interact. energy: -0.044 local terms energy: -163.690294 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -52.817 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: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -609.510723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.510723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.597088 (E_RNA) where: Base-Base interactions energy: -441.328 where: short stacking energy: -174.638 Base-Backbone interact. energy: -0.002 local terms energy: -168.266810 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -595.589256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.589256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.822987 (E_RNA) where: Base-Base interactions energy: -441.783 where: short stacking energy: -169.041 Base-Backbone interact. energy: -0.002 local terms energy: -154.038612 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -48.963 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: 214 Temperature: 1.050000 Total energy: -581.393879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.393879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.547038 (E_RNA) where: Base-Base interactions energy: -423.156 where: short stacking energy: -161.292 Base-Backbone interact. energy: -0.001 local terms energy: -158.641153 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -574.234274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.234274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.586583 (E_RNA) where: Base-Base interactions energy: -424.287 where: short stacking energy: -165.543 Base-Backbone interact. energy: -0.044 local terms energy: -150.255215 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -589.009274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.009274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.596981 (E_RNA) where: Base-Base interactions energy: -437.789 where: short stacking energy: -170.793 Base-Backbone interact. energy: -0.001 local terms energy: -151.807640 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -561.594841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.594841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.984149 (E_RNA) where: Base-Base interactions energy: -425.316 where: short stacking energy: -166.540 Base-Backbone interact. energy: -0.004 local terms energy: -136.663850 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -518.134589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.134589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.638323 (E_RNA) where: Base-Base interactions energy: -395.331 where: short stacking energy: -148.488 Base-Backbone interact. energy: 6.132 local terms energy: -129.439907 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -39.384 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -498.818933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.818933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.441473 (E_RNA) where: Base-Base interactions energy: -385.068 where: short stacking energy: -156.364 Base-Backbone interact. energy: 0.975 local terms energy: -141.416397 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -46.066 Dist. restrs. and SS energy: 26.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -470.396754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.396754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.963290 (E_RNA) where: Base-Base interactions energy: -354.948 where: short stacking energy: -141.345 Base-Backbone interact. energy: -0.197 local terms energy: -117.818428 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -34.348 Dist. restrs. and SS energy: 2.567 (S_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: 215 Temperature: 0.900000 Total energy: -609.577482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.577482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.585801 (E_RNA) where: Base-Base interactions energy: -444.368 where: short stacking energy: -169.486 Base-Backbone interact. energy: -0.001 local terms energy: -165.216214 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -52.171 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -601.294299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.294299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.443798 (E_RNA) where: Base-Base interactions energy: -439.779 where: short stacking energy: -169.445 Base-Backbone interact. energy: -0.019 local terms energy: -161.645855 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -52.171 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -594.059459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.059459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.283904 (E_RNA) where: Base-Base interactions energy: -434.590 where: short stacking energy: -167.342 Base-Backbone interact. energy: -0.575 local terms energy: -159.118954 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -584.830530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.830530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.879541 (E_RNA) where: Base-Base interactions energy: -441.487 where: short stacking energy: -169.681 Base-Backbone interact. energy: -0.001 local terms energy: -143.392349 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -583.817196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.817196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.953038 (E_RNA) where: Base-Base interactions energy: -433.477 where: short stacking energy: -166.748 Base-Backbone interact. energy: -0.001 local terms energy: -151.027135 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -51.914 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -570.894378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.894378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.308580 (E_RNA) where: Base-Base interactions energy: -414.646 where: short stacking energy: -160.124 Base-Backbone interact. energy: -0.001 local terms energy: -156.661778 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -577.155822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.155822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.432867 (E_RNA) where: Base-Base interactions energy: -423.219 where: short stacking energy: -164.265 Base-Backbone interact. energy: -0.291 local terms energy: -153.923601 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -48.199 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: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -516.086285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.086285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.025134 (E_RNA) where: Base-Base interactions energy: -401.275 where: short stacking energy: -160.436 Base-Backbone interact. energy: -0.026 local terms energy: -142.072683 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 26.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -514.920493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.920493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.708152 (E_RNA) where: Base-Base interactions energy: -390.644 where: short stacking energy: -141.631 Base-Backbone interact. energy: -0.083 local terms energy: -124.981723 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -40.241 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: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -471.305390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.305390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.649849 (E_RNA) where: Base-Base interactions energy: -350.970 where: short stacking energy: -129.763 Base-Backbone interact. energy: 4.137 local terms energy: -125.817198 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -35.036 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: 1, replica: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -607.144345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.144345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.294704 (E_RNA) where: Base-Base interactions energy: -438.827 where: short stacking energy: -170.359 Base-Backbone interact. energy: -0.037 local terms energy: -168.430785 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -606.630782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.630782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.748606 (E_RNA) where: Base-Base interactions energy: -440.810 where: short stacking energy: -170.898 Base-Backbone interact. energy: -0.002 local terms energy: -165.937217 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -594.504764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.504764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.680035 (E_RNA) where: Base-Base interactions energy: -432.887 where: short stacking energy: -166.026 Base-Backbone interact. energy: -0.001 local terms energy: -161.792630 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -50.173 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: 216 Temperature: 1.050000 Total energy: -587.089150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.089150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.328232 (E_RNA) where: Base-Base interactions energy: -433.289 where: short stacking energy: -162.649 Base-Backbone interact. energy: -0.044 local terms energy: -153.995007 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -49.083 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: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -578.520318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.520318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.728447 (E_RNA) where: Base-Base interactions energy: -425.691 where: short stacking energy: -163.190 Base-Backbone interact. energy: -0.123 local terms energy: -152.914951 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -48.804 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: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -589.132730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.132730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.269961 (E_RNA) where: Base-Base interactions energy: -429.195 where: short stacking energy: -166.693 Base-Backbone interact. energy: -0.002 local terms energy: -160.073055 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -50.572 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: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -572.137888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.137888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.317262 (E_RNA) where: Base-Base interactions energy: -428.708 where: short stacking energy: -159.153 Base-Backbone interact. energy: -0.001 local terms energy: -143.608600 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -510.763670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.763670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.811941 (E_RNA) where: Base-Base interactions energy: -398.458 where: short stacking energy: -153.248 Base-Backbone interact. energy: -0.168 local terms energy: -139.279314 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -41.516 Dist. restrs. and SS energy: 27.048 (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: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -493.796966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.796966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.073541 (E_RNA) where: Base-Base interactions energy: -364.586 where: short stacking energy: -135.250 Base-Backbone interact. energy: -2.229 local terms energy: -129.258500 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 2.277 (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: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -473.873713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.873713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.507182 (E_RNA) where: Base-Base interactions energy: -351.044 where: short stacking energy: -133.958 Base-Backbone interact. energy: 3.039 local terms energy: -131.502418 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -36.259 Dist. restrs. and SS energy: 5.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -604.812647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.812647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.024659 (E_RNA) where: Base-Base interactions energy: -440.507 where: short stacking energy: -169.813 Base-Backbone interact. energy: -0.156 local terms energy: -164.361880 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -601.454184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.454184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.738510 (E_RNA) where: Base-Base interactions energy: -442.402 where: short stacking energy: -174.711 Base-Backbone interact. energy: -0.001 local terms energy: -159.335344 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -48.660 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: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -599.027522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.027522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.218811 (E_RNA) where: Base-Base interactions energy: -436.054 where: short stacking energy: -173.937 Base-Backbone interact. energy: -0.001 local terms energy: -163.164265 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -581.097090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.097090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.153420 (E_RNA) where: Base-Base interactions energy: -430.194 where: short stacking energy: -165.183 Base-Backbone interact. energy: -0.002 local terms energy: -150.958173 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -49.146 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: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -578.363416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.363416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.596437 (E_RNA) where: Base-Base interactions energy: -431.145 where: short stacking energy: -164.113 Base-Backbone interact. energy: -0.011 local terms energy: -147.440552 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -583.413541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.413541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.764826 (E_RNA) where: Base-Base interactions energy: -430.470 where: short stacking energy: -164.184 Base-Backbone interact. energy: -0.002 local terms energy: -153.292305 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -49.373 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: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -571.656290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.656290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.977040 (E_RNA) where: Base-Base interactions energy: -427.065 where: short stacking energy: -168.693 Base-Backbone interact. energy: -0.000 local terms energy: -144.911442 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -47.316 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: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -494.855872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.855872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.434682 (E_RNA) where: Base-Base interactions energy: -361.037 where: short stacking energy: -134.632 Base-Backbone interact. energy: 1.003 local terms energy: -140.401116 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 5.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -497.565945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.565945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.697642 (E_RNA) where: Base-Base interactions energy: -381.747 where: short stacking energy: -151.250 Base-Backbone interact. energy: -0.006 local terms energy: -142.401365 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -44.858 Dist. restrs. and SS energy: 26.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -475.077589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.077589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.257659 (E_RNA) where: Base-Base interactions energy: -355.702 where: short stacking energy: -127.667 Base-Backbone interact. energy: -0.406 local terms energy: -120.149907 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -36.249 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -612.645528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.645528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.886438 (E_RNA) where: Base-Base interactions energy: -441.440 where: short stacking energy: -167.894 Base-Backbone interact. energy: -0.007 local terms energy: -171.439384 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -51.696 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: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -593.132620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.132620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.309520 (E_RNA) where: Base-Base interactions energy: -431.659 where: short stacking energy: -168.753 Base-Backbone interact. energy: -0.008 local terms energy: -162.051752 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -592.698980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.698980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.901580 (E_RNA) where: Base-Base interactions energy: -442.872 where: short stacking energy: -169.398 Base-Backbone interact. energy: -0.001 local terms energy: -150.028223 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -587.829643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.829643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.513690 (E_RNA) where: Base-Base interactions energy: -428.321 where: short stacking energy: -162.937 Base-Backbone interact. energy: -0.211 local terms energy: -159.981605 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -49.575 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: 5, replica: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -608.315456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.315456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.836822 (E_RNA) where: Base-Base interactions energy: -442.925 where: short stacking energy: -174.399 Base-Backbone interact. energy: -0.000 local terms energy: -165.911381 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -51.260 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: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -581.001646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.001646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.373289 (E_RNA) where: Base-Base interactions energy: -432.866 where: short stacking energy: -170.831 Base-Backbone interact. energy: -0.004 local terms energy: -148.503579 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -575.389396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.389396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.766526 (E_RNA) where: Base-Base interactions energy: -419.994 where: short stacking energy: -164.241 Base-Backbone interact. energy: -0.004 local terms energy: -155.769065 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -513.338623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.338623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.451353 (E_RNA) where: Base-Base interactions energy: -382.881 where: short stacking energy: -138.676 Base-Backbone interact. energy: -1.652 local terms energy: -131.918883 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -39.877 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: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -487.176956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.176956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.606752 (E_RNA) where: Base-Base interactions energy: -373.996 where: short stacking energy: -146.023 Base-Backbone interact. energy: -0.001 local terms energy: -138.726718 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 25.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -468.134944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.134944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.922303 (E_RNA) where: Base-Base interactions energy: -359.436 where: short stacking energy: -133.785 Base-Backbone interact. energy: 0.496 local terms energy: -109.981738 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -14.196 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -612.074083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.074083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.220101 (E_RNA) where: Base-Base interactions energy: -444.143 where: short stacking energy: -172.543 Base-Backbone interact. energy: -0.290 local terms energy: -167.786750 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -52.467 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: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -590.036293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.036293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.267508 (E_RNA) where: Base-Base interactions energy: -429.960 where: short stacking energy: -166.637 Base-Backbone interact. energy: -0.162 local terms energy: -160.146218 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -588.693682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.693682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.967507 (E_RNA) where: Base-Base interactions energy: -431.517 where: short stacking energy: -166.034 Base-Backbone interact. energy: -0.002 local terms energy: -157.900475 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -585.668831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.668831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.850689 (E_RNA) where: Base-Base interactions energy: -431.956 where: short stacking energy: -165.238 Base-Backbone interact. energy: -0.002 local terms energy: -153.892189 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -577.777595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.777595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.114137 (E_RNA) where: Base-Base interactions energy: -423.359 where: short stacking energy: -161.876 Base-Backbone interact. energy: -0.001 local terms energy: -154.754226 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -588.670729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.670729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.086040 (E_RNA) where: Base-Base interactions energy: -436.112 where: short stacking energy: -168.294 Base-Backbone interact. energy: -0.001 local terms energy: -152.973149 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -49.942 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: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -565.878896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.878896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.531126 (E_RNA) where: Base-Base interactions energy: -423.031 where: short stacking energy: -162.293 Base-Backbone interact. energy: -0.042 local terms energy: -143.620277 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -504.289294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.289294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.780356 (E_RNA) where: Base-Base interactions energy: -390.830 where: short stacking energy: -157.355 Base-Backbone interact. energy: -0.003 local terms energy: -137.947456 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 24.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -481.865828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.865828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.432661 (E_RNA) where: Base-Base interactions energy: -353.325 where: short stacking energy: -133.628 Base-Backbone interact. energy: 0.285 local terms energy: -133.904984 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 4.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -483.294319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.294319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.506086 (E_RNA) where: Base-Base interactions energy: -354.067 where: short stacking energy: -130.074 Base-Backbone interact. energy: -0.838 local terms energy: -134.601152 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 6.212 (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: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -599.762690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.762690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.864915 (E_RNA) where: Base-Base interactions energy: -436.630 where: short stacking energy: -166.702 Base-Backbone interact. energy: -0.000 local terms energy: -163.234623 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -50.814 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: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -600.865432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.865432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.042792 (E_RNA) where: Base-Base interactions energy: -435.529 where: short stacking energy: -169.002 Base-Backbone interact. energy: -0.001 local terms energy: -165.513462 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -49.498 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: 220 Temperature: 1.000000 Total energy: -591.151936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.151936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.617807 (E_RNA) where: Base-Base interactions energy: -435.474 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.001 local terms energy: -156.695617 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -584.822955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.822955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.481013 (E_RNA) where: Base-Base interactions energy: -429.668 where: short stacking energy: -165.633 Base-Backbone interact. energy: -0.025 local terms energy: -155.788889 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -45.728 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -582.806832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.806832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.860326 (E_RNA) where: Base-Base interactions energy: -419.881 where: short stacking energy: -164.613 Base-Backbone interact. energy: -0.001 local terms energy: -162.977907 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -568.059759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.059759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.097885 (E_RNA) where: Base-Base interactions energy: -420.780 where: short stacking energy: -164.432 Base-Backbone interact. energy: -0.212 local terms energy: -148.106452 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -522.228198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.228198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.141287 (E_RNA) where: Base-Base interactions energy: -403.824 where: short stacking energy: -162.996 Base-Backbone interact. energy: -0.001 local terms energy: -144.644326 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 25.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -558.464092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.464092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.990377 (E_RNA) where: Base-Base interactions energy: -412.159 where: short stacking energy: -155.538 Base-Backbone interact. energy: -0.043 local terms energy: -149.387581 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.599 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -493.298151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.298151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.627651 (E_RNA) where: Base-Base interactions energy: -375.783 where: short stacking energy: -139.964 Base-Backbone interact. energy: -0.123 local terms energy: -118.721350 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -12.165 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -37.309 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -472.284766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.284766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.403492 (E_RNA) where: Base-Base interactions energy: -352.846 where: short stacking energy: -132.299 Base-Backbone interact. energy: 0.943 local terms energy: -121.500825 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -606.517925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.517925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.704749 (E_RNA) where: Base-Base interactions energy: -445.082 where: short stacking energy: -172.245 Base-Backbone interact. energy: -0.576 local terms energy: -161.047517 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -599.280790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.280790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.513011 (E_RNA) where: Base-Base interactions energy: -438.581 where: short stacking energy: -171.342 Base-Backbone interact. energy: -0.242 local terms energy: -161.299173 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -51.570 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -599.473580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.473580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.670827 (E_RNA) where: Base-Base interactions energy: -437.274 where: short stacking energy: -169.479 Base-Backbone interact. energy: -0.041 local terms energy: -162.355625 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -49.774 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: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -585.466020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.466020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.884546 (E_RNA) where: Base-Base interactions energy: -422.542 where: short stacking energy: -164.373 Base-Backbone interact. energy: -0.001 local terms energy: -163.341621 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -575.608708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.608708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.771626 (E_RNA) where: Base-Base interactions energy: -434.491 where: short stacking energy: -163.387 Base-Backbone interact. energy: -0.241 local terms energy: -141.040012 where: bonds (distance) C4'-P energy: -12.751 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -46.866 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: 221 Temperature: 1.150000 Total energy: -576.862101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.862101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.137527 (E_RNA) where: Base-Base interactions energy: -429.791 where: short stacking energy: -168.050 Base-Backbone interact. energy: -0.002 local terms energy: -147.612175 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -520.858499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.858499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.587852 (E_RNA) where: Base-Base interactions energy: -394.039 where: short stacking energy: -161.861 Base-Backbone interact. energy: 1.347 local terms energy: -155.394253 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 26.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -562.958628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.958628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.052130 (E_RNA) where: Base-Base interactions energy: -414.887 where: short stacking energy: -161.938 Base-Backbone interact. energy: -0.181 local terms energy: -150.326514 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.342 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -485.303796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.303796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.325016 (E_RNA) where: Base-Base interactions energy: -355.622 where: short stacking energy: -128.912 Base-Backbone interact. energy: -0.293 local terms energy: -130.409826 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -488.632835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.632835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.123930 (E_RNA) where: Base-Base interactions energy: -371.850 where: short stacking energy: -136.154 Base-Backbone interact. energy: -0.840 local terms energy: -118.434023 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -608.301488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.301488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.574697 (E_RNA) where: Base-Base interactions energy: -440.599 where: short stacking energy: -173.778 Base-Backbone interact. energy: -0.009 local terms energy: -169.214819 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -610.178559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.178559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.552211 (E_RNA) where: Base-Base interactions energy: -448.305 where: short stacking energy: -173.610 Base-Backbone interact. energy: -0.002 local terms energy: -162.244552 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -53.209 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -592.067760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.067760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.396764 (E_RNA) where: Base-Base interactions energy: -434.505 where: short stacking energy: -167.815 Base-Backbone interact. energy: -0.001 local terms energy: -157.890833 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -49.380 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: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -586.681469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.681469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.947399 (E_RNA) where: Base-Base interactions energy: -430.207 where: short stacking energy: -164.709 Base-Backbone interact. energy: -0.001 local terms energy: -156.739826 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -52.313 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: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -587.862695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.862695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.055375 (E_RNA) where: Base-Base interactions energy: -434.295 where: short stacking energy: -168.933 Base-Backbone interact. energy: -0.001 local terms energy: -153.837458 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -575.718514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.718514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.622741 (E_RNA) where: Base-Base interactions energy: -422.441 where: short stacking energy: -165.235 Base-Backbone interact. energy: -0.216 local terms energy: -153.966025 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -572.892393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.892393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.195077 (E_RNA) where: Base-Base interactions energy: -413.179 where: short stacking energy: -157.548 Base-Backbone interact. energy: -0.470 local terms energy: -160.896673 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -506.745604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.745604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.310420 (E_RNA) where: Base-Base interactions energy: -394.721 where: short stacking energy: -156.903 Base-Backbone interact. energy: -0.002 local terms energy: -140.020369 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 27.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -502.719607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.719607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.760809 (E_RNA) where: Base-Base interactions energy: -374.790 where: short stacking energy: -146.900 Base-Backbone interact. energy: -1.175 local terms energy: -127.795251 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -497.031666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.031666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.919300 (E_RNA) where: Base-Base interactions energy: -363.474 where: short stacking energy: -134.150 Base-Backbone interact. energy: 0.349 local terms energy: -135.793903 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 1.888 (S_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: 223 Temperature: 0.900000 Total energy: -609.327254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.327254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.678575 (E_RNA) where: Base-Base interactions energy: -439.290 where: short stacking energy: -171.704 Base-Backbone interact. energy: -0.019 local terms energy: -170.590637 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -602.496668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.496668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.817508 (E_RNA) where: Base-Base interactions energy: -441.054 where: short stacking energy: -172.633 Base-Backbone interact. energy: -0.003 local terms energy: -161.761068 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -50.452 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: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -596.434079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.434079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.661928 (E_RNA) where: Base-Base interactions energy: -432.591 where: short stacking energy: -168.077 Base-Backbone interact. energy: -0.004 local terms energy: -164.066896 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -583.648978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.648978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.816175 (E_RNA) where: Base-Base interactions energy: -440.906 where: short stacking energy: -170.906 Base-Backbone interact. energy: -0.001 local terms energy: -142.908999 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -52.171 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -581.696778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.696778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.178222 (E_RNA) where: Base-Base interactions energy: -429.079 where: short stacking energy: -169.762 Base-Backbone interact. energy: -0.001 local terms energy: -153.097966 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -577.640878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.640878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.889952 (E_RNA) where: Base-Base interactions energy: -427.558 where: short stacking energy: -166.291 Base-Backbone interact. energy: -0.001 local terms energy: -150.331257 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -567.758591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.758591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.136286 (E_RNA) where: Base-Base interactions energy: -419.128 where: short stacking energy: -161.734 Base-Backbone interact. energy: -0.041 local terms energy: -151.344530 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.377 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -517.793500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.793500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.589288 (E_RNA) where: Base-Base interactions energy: -387.441 where: short stacking energy: -141.986 Base-Backbone interact. energy: -1.385 local terms energy: -129.763934 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -492.050340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.050340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.116625 (E_RNA) where: Base-Base interactions energy: -378.891 where: short stacking energy: -147.893 Base-Backbone interact. energy: -0.002 local terms energy: -147.939415 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -45.136 Dist. restrs. and SS energy: 31.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.715 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -478.831884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.831884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.951505 (E_RNA) where: Base-Base interactions energy: -357.531 where: short stacking energy: -135.567 Base-Backbone interact. energy: 3.226 local terms energy: -127.646443 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 3.120 (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: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -605.829347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.829347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.910033 (E_RNA) where: Base-Base interactions energy: -444.956 where: short stacking energy: -172.496 Base-Backbone interact. energy: -0.001 local terms energy: -160.953600 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -50.899 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: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -598.706286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.706286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.798166 (E_RNA) where: Base-Base interactions energy: -443.048 where: short stacking energy: -171.373 Base-Backbone interact. energy: -0.042 local terms energy: -155.708776 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -50.567 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: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -588.931353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.931353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.114432 (E_RNA) where: Base-Base interactions energy: -440.786 where: short stacking energy: -171.414 Base-Backbone interact. energy: -0.001 local terms energy: -148.327342 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -585.818455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.818455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.977285 (E_RNA) where: Base-Base interactions energy: -438.452 where: short stacking energy: -169.557 Base-Backbone interact. energy: -0.001 local terms energy: -147.524389 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -598.648443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.648443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.875689 (E_RNA) where: Base-Base interactions energy: -442.803 where: short stacking energy: -172.589 Base-Backbone interact. energy: -0.001 local terms energy: -156.072407 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -51.390 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: 224 Temperature: 1.150000 Total energy: -588.250421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.250421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.710163 (E_RNA) where: Base-Base interactions energy: -431.990 where: short stacking energy: -170.207 Base-Backbone interact. energy: -0.002 local terms energy: -156.717901 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -50.345 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: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -571.010475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.010475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.087559 (E_RNA) where: Base-Base interactions energy: -426.731 where: short stacking energy: -163.204 Base-Backbone interact. energy: -0.002 local terms energy: -144.354108 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -509.732327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.732327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.471937 (E_RNA) where: Base-Base interactions energy: -398.042 where: short stacking energy: -146.829 Base-Backbone interact. energy: 0.038 local terms energy: -112.468170 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -39.925 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: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -490.805105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.805105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.934138 (E_RNA) where: Base-Base interactions energy: -379.496 where: short stacking energy: -146.375 Base-Backbone interact. energy: 1.991 local terms energy: -139.428711 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 26.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -477.987005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.987005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.506044 (E_RNA) where: Base-Base interactions energy: -344.554 where: short stacking energy: -124.129 Base-Backbone interact. energy: -0.640 local terms energy: -135.312348 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -605.194444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.194444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.280555 (E_RNA) where: Base-Base interactions energy: -446.388 where: short stacking energy: -172.163 Base-Backbone interact. energy: -0.002 local terms energy: -158.891002 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -52.324 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: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -599.906503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.906503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.103806 (E_RNA) where: Base-Base interactions energy: -437.752 where: short stacking energy: -168.053 Base-Backbone interact. energy: -0.280 local terms energy: -162.072317 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -603.275597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.275597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.491025 (E_RNA) where: Base-Base interactions energy: -444.221 where: short stacking energy: -172.874 Base-Backbone interact. energy: -0.001 local terms energy: -159.269649 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -591.221166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.221166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.298863 (E_RNA) where: Base-Base interactions energy: -441.779 where: short stacking energy: -170.887 Base-Backbone interact. energy: -0.008 local terms energy: -149.511882 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -577.257298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.257298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.425936 (E_RNA) where: Base-Base interactions energy: -430.368 where: short stacking energy: -163.743 Base-Backbone interact. energy: -0.005 local terms energy: -147.052342 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -50.290 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: 225 Temperature: 1.150000 Total energy: -562.359959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.359959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.539988 (E_RNA) where: Base-Base interactions energy: -419.538 where: short stacking energy: -158.054 Base-Backbone interact. energy: -0.047 local terms energy: -143.346970 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -567.463035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.463035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.078455 (E_RNA) where: Base-Base interactions energy: -432.388 where: short stacking energy: -169.304 Base-Backbone interact. energy: -0.001 local terms energy: -135.689245 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -51.077 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: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -483.912034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.912034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.318960 (E_RNA) where: Base-Base interactions energy: -375.197 where: short stacking energy: -149.325 Base-Backbone interact. energy: 1.759 local terms energy: -136.205410 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -45.990 Dist. restrs. and SS energy: 25.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -495.111727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.111727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.613926 (E_RNA) where: Base-Base interactions energy: -368.592 where: short stacking energy: -141.666 Base-Backbone interact. energy: -1.293 local terms energy: -133.728617 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: 8.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -470.300267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.300267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.118049 (E_RNA) where: Base-Base interactions energy: -352.109 where: short stacking energy: -124.078 Base-Backbone interact. energy: -0.084 local terms energy: -118.925659 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -609.704270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.704270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.888874 (E_RNA) where: Base-Base interactions energy: -448.219 where: short stacking energy: -175.929 Base-Backbone interact. energy: -0.001 local terms energy: -161.668622 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -50.789 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: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -596.461586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.461586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.568315 (E_RNA) where: Base-Base interactions energy: -438.793 where: short stacking energy: -169.527 Base-Backbone interact. energy: -0.005 local terms energy: -157.770202 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -49.316 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: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -594.495777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.495777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.744763 (E_RNA) where: Base-Base interactions energy: -438.125 where: short stacking energy: -166.902 Base-Backbone interact. energy: -0.001 local terms energy: -156.618384 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -50.242 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: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -578.000934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.000934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.253694 (E_RNA) where: Base-Base interactions energy: -424.571 where: short stacking energy: -162.123 Base-Backbone interact. energy: -0.014 local terms energy: -153.668684 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -576.878119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.878119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.221812 (E_RNA) where: Base-Base interactions energy: -420.044 where: short stacking energy: -160.282 Base-Backbone interact. energy: -0.003 local terms energy: -160.825447 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.651 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -558.010527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.010527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.220559 (E_RNA) where: Base-Base interactions energy: -412.979 where: short stacking energy: -151.966 Base-Backbone interact. energy: -0.011 local terms energy: -145.230469 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -574.245063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.245063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.526732 (E_RNA) where: Base-Base interactions energy: -422.299 where: short stacking energy: -158.893 Base-Backbone interact. energy: -0.001 local terms energy: -152.227035 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -50.379 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: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -490.469242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.469242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.319988 (E_RNA) where: Base-Base interactions energy: -376.498 where: short stacking energy: -148.346 Base-Backbone interact. energy: -0.048 local terms energy: -142.835233 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 28.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -483.309047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.309047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.601423 (E_RNA) where: Base-Base interactions energy: -365.192 where: short stacking energy: -127.702 Base-Backbone interact. energy: -0.740 local terms energy: -119.658837 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -489.008533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.008533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.635777 (E_RNA) where: Base-Base interactions energy: -360.006 where: short stacking energy: -127.423 Base-Backbone interact. energy: 0.144 local terms energy: -129.773660 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -40.587 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -617.354295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.354295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.589265 (E_RNA) where: Base-Base interactions energy: -448.186 where: short stacking energy: -179.735 Base-Backbone interact. energy: -0.001 local terms energy: -169.401976 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -597.780038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.780038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.158746 (E_RNA) where: Base-Base interactions energy: -438.721 where: short stacking energy: -168.764 Base-Backbone interact. energy: -0.003 local terms energy: -159.435095 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -598.792844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.792844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.186537 (E_RNA) where: Base-Base interactions energy: -434.394 where: short stacking energy: -166.810 Base-Backbone interact. energy: -0.280 local terms energy: -164.512260 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -52.309 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: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -583.530186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.530186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.623881 (E_RNA) where: Base-Base interactions energy: -430.070 where: short stacking energy: -164.442 Base-Backbone interact. energy: -0.042 local terms energy: -154.721506 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -580.089960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.089960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.370962 (E_RNA) where: Base-Base interactions energy: -433.637 where: short stacking energy: -167.815 Base-Backbone interact. energy: -0.001 local terms energy: -146.732860 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -566.769485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.769485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.520687 (E_RNA) where: Base-Base interactions energy: -419.443 where: short stacking energy: -161.849 Base-Backbone interact. energy: -0.124 local terms energy: -147.953448 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -50.515 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: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -567.645943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.645943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.436051 (E_RNA) where: Base-Base interactions energy: -422.753 where: short stacking energy: -165.521 Base-Backbone interact. energy: -0.043 local terms energy: -145.639541 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -490.133513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.133513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.209573 (E_RNA) where: Base-Base interactions energy: -391.624 where: short stacking energy: -151.558 Base-Backbone interact. energy: -0.085 local terms energy: -129.501060 where: bonds (distance) C4'-P energy: -10.200 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 31.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -483.213423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.213423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.260612 (E_RNA) where: Base-Base interactions energy: -355.815 where: short stacking energy: -134.816 Base-Backbone interact. energy: 1.267 local terms energy: -132.712768 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -481.186270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.186270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.866960 (E_RNA) where: Base-Base interactions energy: -359.310 where: short stacking energy: -135.544 Base-Backbone interact. energy: 6.069 local terms energy: -129.626099 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -41.369 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -609.331813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.331813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.657901 (E_RNA) where: Base-Base interactions energy: -445.175 where: short stacking energy: -171.939 Base-Backbone interact. energy: -0.000 local terms energy: -164.482627 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -602.736699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.736699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.936622 (E_RNA) where: Base-Base interactions energy: -440.794 where: short stacking energy: -173.486 Base-Backbone interact. energy: 0.164 local terms energy: -162.306398 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -596.014897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.014897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.031370 (E_RNA) where: Base-Base interactions energy: -433.982 where: short stacking energy: -165.117 Base-Backbone interact. energy: 0.002 local terms energy: -162.311342 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -597.006761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.006761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.219747 (E_RNA) where: Base-Base interactions energy: -437.215 where: short stacking energy: -166.114 Base-Backbone interact. energy: -0.005 local terms energy: -159.999924 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -589.035731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.035731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.443841 (E_RNA) where: Base-Base interactions energy: -434.110 where: short stacking energy: -170.490 Base-Backbone interact. energy: -0.123 local terms energy: -155.211242 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -571.087040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.087040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.562535 (E_RNA) where: Base-Base interactions energy: -423.603 where: short stacking energy: -160.416 Base-Backbone interact. energy: -0.041 local terms energy: -147.918135 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -578.687883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.687883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.956242 (E_RNA) where: Base-Base interactions energy: -424.489 where: short stacking energy: -164.124 Base-Backbone interact. energy: -0.321 local terms energy: -154.146525 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -489.916204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.916204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.076831 (E_RNA) where: Base-Base interactions energy: -383.097 where: short stacking energy: -150.579 Base-Backbone interact. energy: -0.005 local terms energy: -133.974708 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 27.161 (S_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: 228 Temperature: 1.300000 Total energy: -488.333402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.333402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.416195 (E_RNA) where: Base-Base interactions energy: -361.947 where: short stacking energy: -132.989 Base-Backbone interact. energy: -0.318 local terms energy: -130.151315 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 4.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -483.473744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.473744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.750356 (E_RNA) where: Base-Base interactions energy: -362.040 where: short stacking energy: -133.277 Base-Backbone interact. energy: 2.846 local terms energy: -125.557055 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -39.263 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: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -600.358360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.358360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.443431 (E_RNA) where: Base-Base interactions energy: -438.383 where: short stacking energy: -169.932 Base-Backbone interact. energy: -0.016 local terms energy: -162.045232 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -600.491247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.491247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.950762 (E_RNA) where: Base-Base interactions energy: -441.298 where: short stacking energy: -170.795 Base-Backbone interact. energy: -0.001 local terms energy: -159.651177 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -49.793 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: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -592.290169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.290169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.500686 (E_RNA) where: Base-Base interactions energy: -435.007 where: short stacking energy: -171.351 Base-Backbone interact. energy: -0.054 local terms energy: -157.439652 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -50.296 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: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -589.804537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.804537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.992339 (E_RNA) where: Base-Base interactions energy: -434.227 where: short stacking energy: -167.433 Base-Backbone interact. energy: -0.042 local terms energy: -155.723566 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -581.924863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.924863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.478166 (E_RNA) where: Base-Base interactions energy: -423.120 where: short stacking energy: -164.109 Base-Backbone interact. energy: -0.001 local terms energy: -159.357028 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -49.713 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: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -579.749079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.749079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.242347 (E_RNA) where: Base-Base interactions energy: -431.102 where: short stacking energy: -170.234 Base-Backbone interact. energy: -0.001 local terms energy: -149.139612 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -47.098 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: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -568.415205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.415205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.063160 (E_RNA) where: Base-Base interactions energy: -416.545 where: short stacking energy: -160.286 Base-Backbone interact. energy: -0.004 local terms energy: -152.513642 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -45.822 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -487.466298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.466298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.540240 (E_RNA) where: Base-Base interactions energy: -359.027 where: short stacking energy: -127.521 Base-Backbone interact. energy: -0.440 local terms energy: -131.131900 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -498.243678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.243678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.037864 (E_RNA) where: Base-Base interactions energy: -387.356 where: short stacking energy: -155.368 Base-Backbone interact. energy: -0.011 local terms energy: -139.480643 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -47.113 Dist. restrs. and SS energy: 27.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -497.705026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.705026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.396085 (E_RNA) where: Base-Base interactions energy: -370.949 where: short stacking energy: -134.245 Base-Backbone interact. energy: 1.048 local terms energy: -130.494981 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -38.689 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: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -613.384463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.384463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.528078 (E_RNA) where: Base-Base interactions energy: -442.224 where: short stacking energy: -168.495 Base-Backbone interact. energy: -0.001 local terms energy: -171.302603 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -50.965 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: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -610.222118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.222118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.344919 (E_RNA) where: Base-Base interactions energy: -444.153 where: short stacking energy: -172.937 Base-Backbone interact. energy: -0.001 local terms energy: -166.640988 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -592.509136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.509136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.706089 (E_RNA) where: Base-Base interactions energy: -442.392 where: short stacking energy: -171.714 Base-Backbone interact. energy: -0.315 local terms energy: -150.362973 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -600.205417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.205417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.521613 (E_RNA) where: Base-Base interactions energy: -439.666 where: short stacking energy: -175.213 Base-Backbone interact. energy: -0.001 local terms energy: -160.854836 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -50.433 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: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -574.893056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.893056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.239411 (E_RNA) where: Base-Base interactions energy: -428.797 where: short stacking energy: -168.347 Base-Backbone interact. energy: -0.575 local terms energy: -145.867354 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -13.236 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -569.153521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.153521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.421937 (E_RNA) where: Base-Base interactions energy: -423.864 where: short stacking energy: -161.757 Base-Backbone interact. energy: -0.006 local terms energy: -145.609398 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -575.357235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.357235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.538507 (E_RNA) where: Base-Base interactions energy: -430.880 where: short stacking energy: -167.425 Base-Backbone interact. energy: -0.025 local terms energy: -144.632754 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -506.583333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.583333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.893884 (E_RNA) where: Base-Base interactions energy: -378.037 where: short stacking energy: -149.040 Base-Backbone interact. energy: 1.743 local terms energy: -135.600406 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 5.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -522.195292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.195292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.622069 (E_RNA) where: Base-Base interactions energy: -392.819 where: short stacking energy: -147.896 Base-Backbone interact. energy: 0.936 local terms energy: -130.739424 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -40.597 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: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -494.751521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.751521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.387382 (E_RNA) where: Base-Base interactions energy: -385.717 where: short stacking energy: -154.562 Base-Backbone interact. energy: -0.016 local terms energy: -138.597457 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 28.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -605.935884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.935884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.115156 (E_RNA) where: Base-Base interactions energy: -438.822 where: short stacking energy: -170.107 Base-Backbone interact. energy: -0.068 local terms energy: -167.225053 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -53.087 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -599.524429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.524429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.625484 (E_RNA) where: Base-Base interactions energy: -433.488 where: short stacking energy: -162.639 Base-Backbone interact. energy: -0.156 local terms energy: -165.981148 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -50.791 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: 231 Temperature: 1.000000 Total energy: -603.795751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.795751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.064932 (E_RNA) where: Base-Base interactions energy: -444.926 where: short stacking energy: -172.097 Base-Backbone interact. energy: -0.534 local terms energy: -158.604578 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -584.470653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.470653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.725311 (E_RNA) where: Base-Base interactions energy: -436.663 where: short stacking energy: -162.867 Base-Backbone interact. energy: -0.005 local terms energy: -148.056443 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -49.071 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: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -583.644180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.644180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.054804 (E_RNA) where: Base-Base interactions energy: -424.127 where: short stacking energy: -166.297 Base-Backbone interact. energy: -0.005 local terms energy: -159.922508 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -49.350 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: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -576.225917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.225917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.807862 (E_RNA) where: Base-Base interactions energy: -420.043 where: short stacking energy: -164.466 Base-Backbone interact. energy: -0.007 local terms energy: -156.758669 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -584.870923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.870923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.952230 (E_RNA) where: Base-Base interactions energy: -427.586 where: short stacking energy: -166.472 Base-Backbone interact. energy: -0.001 local terms energy: -157.365366 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -507.108959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.108959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.736248 (E_RNA) where: Base-Base interactions energy: -376.786 where: short stacking energy: -139.635 Base-Backbone interact. energy: -0.324 local terms energy: -133.626862 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -518.613233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.613233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.093205 (E_RNA) where: Base-Base interactions energy: -397.467 where: short stacking energy: -147.594 Base-Backbone interact. energy: 3.390 local terms energy: -125.016871 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -41.709 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: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -490.869172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.869172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.430941 (E_RNA) where: Base-Base interactions energy: -373.261 where: short stacking energy: -141.464 Base-Backbone interact. energy: -0.006 local terms energy: -138.366042 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -44.254 Dist. restrs. and SS energy: 20.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -609.009797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.009797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.224383 (E_RNA) where: Base-Base interactions energy: -445.804 where: short stacking energy: -170.335 Base-Backbone interact. energy: -0.000 local terms energy: -164.871316 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -604.350365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.350365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.495689 (E_RNA) where: Base-Base interactions energy: -438.968 where: short stacking energy: -168.716 Base-Backbone interact. energy: -0.002 local terms energy: -165.524939 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -33.497 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -50.016 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: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -589.872612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.872612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.095951 (E_RNA) where: Base-Base interactions energy: -425.781 where: short stacking energy: -166.244 Base-Backbone interact. energy: -0.501 local terms energy: -163.813733 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -594.132827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.132827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.330654 (E_RNA) where: Base-Base interactions energy: -442.828 where: short stacking energy: -171.218 Base-Backbone interact. energy: -0.004 local terms energy: -151.721438 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -593.030402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.030402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.388319 (E_RNA) where: Base-Base interactions energy: -432.901 where: short stacking energy: -163.821 Base-Backbone interact. energy: -0.002 local terms energy: -160.485542 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -591.955530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.955530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.208434 (E_RNA) where: Base-Base interactions energy: -440.051 where: short stacking energy: -171.485 Base-Backbone interact. energy: -0.005 local terms energy: -152.152684 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -577.748167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.748167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.067267 (E_RNA) where: Base-Base interactions energy: -422.526 where: short stacking energy: -161.952 Base-Backbone interact. energy: -0.000 local terms energy: -155.540986 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -502.709214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.709214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.282412 (E_RNA) where: Base-Base interactions energy: -359.213 where: short stacking energy: -134.523 Base-Backbone interact. energy: -0.078 local terms energy: -144.991340 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -516.830662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.830662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.501564 (E_RNA) where: Base-Base interactions energy: -389.355 where: short stacking energy: -149.636 Base-Backbone interact. energy: 2.087 local terms energy: -130.233013 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -42.722 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: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -459.578895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.578895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.824977 (E_RNA) where: Base-Base interactions energy: -368.425 where: short stacking energy: -140.122 Base-Backbone interact. energy: 0.421 local terms energy: -117.821199 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 26.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -604.057605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.057605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.429250 (E_RNA) where: Base-Base interactions energy: -440.771 where: short stacking energy: -170.649 Base-Backbone interact. energy: -0.042 local terms energy: -163.616085 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -36.171 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -600.571968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.571968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.761670 (E_RNA) where: Base-Base interactions energy: -442.962 where: short stacking energy: -169.369 Base-Backbone interact. energy: -0.122 local terms energy: -157.677810 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -50.052 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: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -594.000488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.000488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.128488 (E_RNA) where: Base-Base interactions energy: -435.068 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.210 local terms energy: -158.850999 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -48.944 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: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -594.992644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.992644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.444415 (E_RNA) where: Base-Base interactions energy: -435.187 where: short stacking energy: -170.631 Base-Backbone interact. energy: -0.002 local terms energy: -160.255723 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -49.734 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: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -590.366973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.366973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.730923 (E_RNA) where: Base-Base interactions energy: -433.922 where: short stacking energy: -166.001 Base-Backbone interact. energy: -0.000 local terms energy: -156.808929 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -582.199976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.199976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.410003 (E_RNA) where: Base-Base interactions energy: -425.670 where: short stacking energy: -163.783 Base-Backbone interact. energy: -0.003 local terms energy: -156.737297 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -573.829723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.829723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.248887 (E_RNA) where: Base-Base interactions energy: -422.347 where: short stacking energy: -160.249 Base-Backbone interact. energy: -0.002 local terms energy: -151.900064 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -50.998 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: 233 Temperature: 1.250000 Total energy: -528.159648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.159648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.900817 (E_RNA) where: Base-Base interactions energy: -401.339 where: short stacking energy: -156.689 Base-Backbone interact. energy: 0.270 local terms energy: -127.832047 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -41.222 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -512.360501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.360501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.997642 (E_RNA) where: Base-Base interactions energy: -381.282 where: short stacking energy: -141.419 Base-Backbone interact. energy: 0.780 local terms energy: -133.827898 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -484.836241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.836241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.841083 (E_RNA) where: Base-Base interactions energy: -359.584 where: short stacking energy: -138.387 Base-Backbone interact. energy: -0.214 local terms energy: -149.043622 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: 24.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -613.810307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.810307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.954612 (E_RNA) where: Base-Base interactions energy: -442.127 where: short stacking energy: -176.636 Base-Backbone interact. energy: -0.041 local terms energy: -171.786088 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -51.726 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: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -601.071857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.071857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.325543 (E_RNA) where: Base-Base interactions energy: -449.625 where: short stacking energy: -174.908 Base-Backbone interact. energy: -0.001 local terms energy: -151.699462 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -47.758 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: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -591.741560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.741560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.565621 (E_RNA) where: Base-Base interactions energy: -431.119 where: short stacking energy: -169.441 Base-Backbone interact. energy: -0.000 local terms energy: -161.446436 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -594.017002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.017002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.217445 (E_RNA) where: Base-Base interactions energy: -434.123 where: short stacking energy: -165.213 Base-Backbone interact. energy: -0.002 local terms energy: -160.093357 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -49.637 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: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -585.854785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.854785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.952327 (E_RNA) where: Base-Base interactions energy: -437.600 where: short stacking energy: -169.526 Base-Backbone interact. energy: -0.023 local terms energy: -148.329299 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -580.416264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.416264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.650931 (E_RNA) where: Base-Base interactions energy: -426.038 where: short stacking energy: -161.691 Base-Backbone interact. energy: -0.001 local terms energy: -154.611506 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -519.700626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.700626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.086822 (E_RNA) where: Base-Base interactions energy: -394.534 where: short stacking energy: -141.104 Base-Backbone interact. energy: 2.881 local terms energy: -128.433941 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -39.696 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: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -560.176222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.176222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.480119 (E_RNA) where: Base-Base interactions energy: -424.536 where: short stacking energy: -163.063 Base-Backbone interact. energy: -0.122 local terms energy: -135.821658 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -47.774 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: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -492.707493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.707493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.638981 (E_RNA) where: Base-Base interactions energy: -369.243 where: short stacking energy: -139.202 Base-Backbone interact. energy: 2.635 local terms energy: -129.525431 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -476.948767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.948767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.033392 (E_RNA) where: Base-Base interactions energy: -362.175 where: short stacking energy: -139.405 Base-Backbone interact. energy: -0.243 local terms energy: -134.614979 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: 20.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -613.680351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.680351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.796705 (E_RNA) where: Base-Base interactions energy: -450.915 where: short stacking energy: -174.054 Base-Backbone interact. energy: -0.001 local terms energy: -162.880775 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -600.839642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.839642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.129079 (E_RNA) where: Base-Base interactions energy: -447.069 where: short stacking energy: -176.908 Base-Backbone interact. energy: -0.001 local terms energy: -154.059647 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -49.817 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: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -599.771260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.771260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.959556 (E_RNA) where: Base-Base interactions energy: -436.662 where: short stacking energy: -166.069 Base-Backbone interact. energy: -0.002 local terms energy: -163.295523 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -593.306732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.306732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.387755 (E_RNA) where: Base-Base interactions energy: -438.380 where: short stacking energy: -171.075 Base-Backbone interact. energy: -0.009 local terms energy: -154.998380 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -51.249 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: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -594.476640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.476640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.514024 (E_RNA) where: Base-Base interactions energy: -431.055 where: short stacking energy: -166.677 Base-Backbone interact. energy: -0.003 local terms energy: -163.456277 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -573.251279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.251279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.360135 (E_RNA) where: Base-Base interactions energy: -426.636 where: short stacking energy: -167.612 Base-Backbone interact. energy: -0.016 local terms energy: -146.707586 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -541.063207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.063207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.133433 (E_RNA) where: Base-Base interactions energy: -400.999 where: short stacking energy: -148.770 Base-Backbone interact. energy: 0.170 local terms energy: -141.304190 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -42.864 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -560.442940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.442940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.543565 (E_RNA) where: Base-Base interactions energy: -419.041 where: short stacking energy: -161.578 Base-Backbone interact. energy: 0.135 local terms energy: -141.637971 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -49.786 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: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -473.960104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.960104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.659140 (E_RNA) where: Base-Base interactions energy: -371.880 where: short stacking energy: -137.641 Base-Backbone interact. energy: -0.216 local terms energy: -103.562782 where: bonds (distance) C4'-P energy: -7.355 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -35.584 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: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -456.587017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.587017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.094711 (E_RNA) where: Base-Base interactions energy: -345.660 where: short stacking energy: -147.205 Base-Backbone interact. energy: 0.114 local terms energy: -131.549274 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -42.859 Dist. restrs. and SS energy: 20.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -606.336439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.336439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.687487 (E_RNA) where: Base-Base interactions energy: -438.945 where: short stacking energy: -168.177 Base-Backbone interact. energy: -0.007 local terms energy: -167.735019 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -51.855 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -606.690980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.690980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.910878 (E_RNA) where: Base-Base interactions energy: -448.837 where: short stacking energy: -174.683 Base-Backbone interact. energy: -0.000 local terms energy: -158.261177 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -595.591116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.591116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.716910 (E_RNA) where: Base-Base interactions energy: -435.009 where: short stacking energy: -168.103 Base-Backbone interact. energy: -0.001 local terms energy: -160.707137 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -586.539111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.539111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.804293 (E_RNA) where: Base-Base interactions energy: -424.140 where: short stacking energy: -163.222 Base-Backbone interact. energy: -0.007 local terms energy: -162.657104 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -49.348 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: 5, replica: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -586.433860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.433860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.846622 (E_RNA) where: Base-Base interactions energy: -426.233 where: short stacking energy: -167.693 Base-Backbone interact. energy: -0.002 local terms energy: -160.611960 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -584.741478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.741478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.806684 (E_RNA) where: Base-Base interactions energy: -426.270 where: short stacking energy: -166.590 Base-Backbone interact. energy: -0.006 local terms energy: -158.530246 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -50.355 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: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -568.654087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.654087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.108754 (E_RNA) where: Base-Base interactions energy: -421.666 where: short stacking energy: -166.245 Base-Backbone interact. energy: -0.008 local terms energy: -148.946676 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -518.352586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.352586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.799782 (E_RNA) where: Base-Base interactions energy: -383.271 where: short stacking energy: -137.168 Base-Backbone interact. energy: -0.357 local terms energy: -135.171347 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -42.610 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -466.757456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.757456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.639364 (E_RNA) where: Base-Base interactions energy: -355.923 where: short stacking energy: -139.948 Base-Backbone interact. energy: 0.008 local terms energy: -129.844391 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 18.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -470.444180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.444180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.139471 (E_RNA) where: Base-Base interactions energy: -352.812 where: short stacking energy: -134.072 Base-Backbone interact. energy: -1.256 local terms energy: -118.071486 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -34.150 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -614.445283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.445283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.677501 (E_RNA) where: Base-Base interactions energy: -444.927 where: short stacking energy: -173.219 Base-Backbone interact. energy: -0.000 local terms energy: -169.750546 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -50.684 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: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -601.662761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.662761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.066080 (E_RNA) where: Base-Base interactions energy: -435.617 where: short stacking energy: -166.734 Base-Backbone interact. energy: -0.003 local terms energy: -166.446197 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -53.095 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -600.489045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.489045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.915099 (E_RNA) where: Base-Base interactions energy: -432.812 where: short stacking energy: -164.571 Base-Backbone interact. energy: -0.001 local terms energy: -168.101752 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -590.786716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.786716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.055927 (E_RNA) where: Base-Base interactions energy: -434.782 where: short stacking energy: -163.329 Base-Backbone interact. energy: -0.001 local terms energy: -156.273315 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -51.685 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: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -579.683086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.683086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.015487 (E_RNA) where: Base-Base interactions energy: -431.387 where: short stacking energy: -163.819 Base-Backbone interact. energy: -0.042 local terms energy: -148.587154 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -577.149837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.149837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.537917 (E_RNA) where: Base-Base interactions energy: -430.895 where: short stacking energy: -167.083 Base-Backbone interact. energy: -0.151 local terms energy: -146.492020 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -575.045810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.045810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.366150 (E_RNA) where: Base-Base interactions energy: -421.467 where: short stacking energy: -162.765 Base-Backbone interact. energy: -0.001 local terms energy: -153.898086 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -528.322886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.322886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.550683 (E_RNA) where: Base-Base interactions energy: -394.318 where: short stacking energy: -140.964 Base-Backbone interact. energy: 0.029 local terms energy: -135.261469 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -473.332825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.332825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.697485 (E_RNA) where: Base-Base interactions energy: -362.777 where: short stacking energy: -137.067 Base-Backbone interact. energy: 0.608 local terms energy: -132.726287 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -42.351 Dist. restrs. and SS energy: 21.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -501.566709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.566709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.274658 (E_RNA) where: Base-Base interactions energy: -368.999 where: short stacking energy: -141.673 Base-Backbone interact. energy: -0.579 local terms energy: -134.696814 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -612.741672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.741672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.830255 (E_RNA) where: Base-Base interactions energy: -449.549 where: short stacking energy: -173.157 Base-Backbone interact. energy: -0.001 local terms energy: -163.280176 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -604.767582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.767582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.950789 (E_RNA) where: Base-Base interactions energy: -443.596 where: short stacking energy: -173.396 Base-Backbone interact. energy: -0.000 local terms energy: -161.354566 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -52.097 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -603.490673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.490673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.947367 (E_RNA) where: Base-Base interactions energy: -440.029 where: short stacking energy: -173.953 Base-Backbone interact. energy: -0.002 local terms energy: -163.915444 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -51.967 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: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -594.268391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.268391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.396798 (E_RNA) where: Base-Base interactions energy: -439.724 where: short stacking energy: -170.886 Base-Backbone interact. energy: -0.001 local terms energy: -154.671594 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -48.586 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: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -584.348644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.348644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.779769 (E_RNA) where: Base-Base interactions energy: -435.293 where: short stacking energy: -168.109 Base-Backbone interact. energy: -0.002 local terms energy: -149.484326 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -49.495 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: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -579.113206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.113206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.526284 (E_RNA) where: Base-Base interactions energy: -424.944 where: short stacking energy: -167.801 Base-Backbone interact. energy: -0.122 local terms energy: -154.460786 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -49.802 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: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -571.237524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.237524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.468485 (E_RNA) where: Base-Base interactions energy: -418.835 where: short stacking energy: -164.625 Base-Backbone interact. energy: -0.001 local terms energy: -152.632668 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -517.476580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.476580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.263616 (E_RNA) where: Base-Base interactions energy: -393.828 where: short stacking energy: -146.434 Base-Backbone interact. energy: 1.582 local terms energy: -126.017179 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -500.722597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.722597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.737364 (E_RNA) where: Base-Base interactions energy: -369.746 where: short stacking energy: -139.759 Base-Backbone interact. energy: 1.995 local terms energy: -134.158538 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -443.790753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.790753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.011199 (E_RNA) where: Base-Base interactions energy: -337.845 where: short stacking energy: -129.134 Base-Backbone interact. energy: 0.279 local terms energy: -125.445323 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -42.361 Dist. restrs. and SS energy: 19.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -619.490356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.490356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.726188 (E_RNA) where: Base-Base interactions energy: -450.224 where: short stacking energy: -176.205 Base-Backbone interact. energy: -0.001 local terms energy: -169.501786 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -608.249691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.249691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.518656 (E_RNA) where: Base-Base interactions energy: -434.605 where: short stacking energy: -170.447 Base-Backbone interact. energy: -0.001 local terms energy: -173.912987 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -594.267608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.267608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.767436 (E_RNA) where: Base-Base interactions energy: -438.701 where: short stacking energy: -166.612 Base-Backbone interact. energy: -0.001 local terms energy: -156.065517 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -50.639 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: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -592.527443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.527443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.961835 (E_RNA) where: Base-Base interactions energy: -433.232 where: short stacking energy: -172.785 Base-Backbone interact. energy: -0.294 local terms energy: -159.436495 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -572.378305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.378305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.599757 (E_RNA) where: Base-Base interactions energy: -420.211 where: short stacking energy: -163.519 Base-Backbone interact. energy: -0.002 local terms energy: -152.386865 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -576.655809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.655809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.244791 (E_RNA) where: Base-Base interactions energy: -419.901 where: short stacking energy: -168.187 Base-Backbone interact. energy: -0.004 local terms energy: -157.339712 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -51.127 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: 239 Temperature: 1.200000 Total energy: -556.879042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.879042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.428258 (E_RNA) where: Base-Base interactions energy: -420.708 where: short stacking energy: -163.344 Base-Backbone interact. energy: -0.123 local terms energy: -136.597320 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -49.625 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: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -524.375279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.375279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.876308 (E_RNA) where: Base-Base interactions energy: -391.471 where: short stacking energy: -152.154 Base-Backbone interact. energy: 0.663 local terms energy: -134.068384 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -41.939 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: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -495.898647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.898647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.531088 (E_RNA) where: Base-Base interactions energy: -375.396 where: short stacking energy: -139.516 Base-Backbone interact. energy: -0.228 local terms energy: -125.907298 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -12.561 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -41.489 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: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -460.460296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.460296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.650075 (E_RNA) where: Base-Base interactions energy: -374.219 where: short stacking energy: -144.012 Base-Backbone interact. energy: -0.519 local terms energy: -113.912315 where: bonds (distance) C4'-P energy: -12.485 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 28.190 (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: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -606.890414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.890414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.150150 (E_RNA) where: Base-Base interactions energy: -451.311 where: short stacking energy: -177.225 Base-Backbone interact. energy: -0.000 local terms energy: -155.839312 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -50.177 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: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -601.519064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.519064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.214415 (E_RNA) where: Base-Base interactions energy: -437.365 where: short stacking energy: -170.585 Base-Backbone interact. energy: -0.003 local terms energy: -164.847070 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -52.472 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -595.554296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.554296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.824828 (E_RNA) where: Base-Base interactions energy: -438.429 where: short stacking energy: -168.651 Base-Backbone interact. energy: 0.064 local terms energy: -157.459764 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -50.954 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: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -598.318900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.318900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.336988 (E_RNA) where: Base-Base interactions energy: -436.195 where: short stacking energy: -167.768 Base-Backbone interact. energy: -0.041 local terms energy: -162.100708 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -583.649123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.649123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.054261 (E_RNA) where: Base-Base interactions energy: -435.920 where: short stacking energy: -169.423 Base-Backbone interact. energy: -0.000 local terms energy: -148.134149 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -564.687974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.687974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.983356 (E_RNA) where: Base-Base interactions energy: -417.750 where: short stacking energy: -163.742 Base-Backbone interact. energy: -0.000 local terms energy: -147.232547 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -50.353 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: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -551.069042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.069042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.372950 (E_RNA) where: Base-Base interactions energy: -413.565 where: short stacking energy: -160.615 Base-Backbone interact. energy: -0.001 local terms energy: -137.806417 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -45.783 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: 240 Temperature: 1.250000 Total energy: -501.316079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.316079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.481012 (E_RNA) where: Base-Base interactions energy: -372.566 where: short stacking energy: -138.959 Base-Backbone interact. energy: -0.638 local terms energy: -129.277004 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -37.933 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -503.144947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.144947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.711924 (E_RNA) where: Base-Base interactions energy: -390.118 where: short stacking energy: -146.890 Base-Backbone interact. energy: 2.267 local terms energy: -115.861487 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -36.400 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -445.623076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.623076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.069383 (E_RNA) where: Base-Base interactions energy: -344.014 where: short stacking energy: -131.631 Base-Backbone interact. energy: -0.015 local terms energy: -127.040452 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -6.238 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 25.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -609.199386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.199386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.334743 (E_RNA) where: Base-Base interactions energy: -439.814 where: short stacking energy: -171.620 Base-Backbone interact. energy: -0.004 local terms energy: -169.516852 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -52.158 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -597.574004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.574004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.016831 (E_RNA) where: Base-Base interactions energy: -441.532 where: short stacking energy: -173.517 Base-Backbone interact. energy: -0.002 local terms energy: -156.482579 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -50.364 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: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -594.094684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.094684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.519353 (E_RNA) where: Base-Base interactions energy: -429.401 where: short stacking energy: -166.804 Base-Backbone interact. energy: -0.005 local terms energy: -165.113457 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -587.619966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.619966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.137926 (E_RNA) where: Base-Base interactions energy: -433.651 where: short stacking energy: -171.350 Base-Backbone interact. energy: -0.800 local terms energy: -153.687333 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -587.512965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.512965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.776924 (E_RNA) where: Base-Base interactions energy: -435.564 where: short stacking energy: -168.083 Base-Backbone interact. energy: -0.002 local terms energy: -152.211578 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -559.205964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.205964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.297984 (E_RNA) where: Base-Base interactions energy: -426.557 where: short stacking energy: -163.999 Base-Backbone interact. energy: -0.002 local terms energy: -132.738517 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -45.206 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: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -560.154996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.154996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.371738 (E_RNA) where: Base-Base interactions energy: -417.140 where: short stacking energy: -163.353 Base-Backbone interact. energy: -0.001 local terms energy: -143.230596 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -46.729 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: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -545.413308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.413308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.839746 (E_RNA) where: Base-Base interactions energy: -399.248 where: short stacking energy: -146.314 Base-Backbone interact. energy: 2.482 local terms energy: -149.073590 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -39.220 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: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -508.825651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.825651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.355248 (E_RNA) where: Base-Base interactions energy: -383.813 where: short stacking energy: -144.882 Base-Backbone interact. energy: 3.188 local terms energy: -128.730617 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -38.702 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: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -481.735311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.735311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.835502 (E_RNA) where: Base-Base interactions energy: -378.268 where: short stacking energy: -147.314 Base-Backbone interact. energy: 2.787 local terms energy: -132.512985 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 26.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -611.372355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.372355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.454575 (E_RNA) where: Base-Base interactions energy: -446.188 where: short stacking energy: -171.278 Base-Backbone interact. energy: -0.006 local terms energy: -165.260640 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -51.845 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: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -608.653054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.653054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.034027 (E_RNA) where: Base-Base interactions energy: -443.545 where: short stacking energy: -174.699 Base-Backbone interact. energy: -0.000 local terms energy: -165.488954 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -597.536470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.536470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.750127 (E_RNA) where: Base-Base interactions energy: -436.222 where: short stacking energy: -164.260 Base-Backbone interact. energy: -0.002 local terms energy: -162.000261 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -587.484900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.484900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.829260 (E_RNA) where: Base-Base interactions energy: -425.961 where: short stacking energy: -163.326 Base-Backbone interact. energy: -0.044 local terms energy: -161.824155 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -583.877974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.877974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.984951 (E_RNA) where: Base-Base interactions energy: -435.313 where: short stacking energy: -165.783 Base-Backbone interact. energy: -0.001 local terms energy: -148.671123 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -48.528 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: 242 Temperature: 1.150000 Total energy: -577.241226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.241226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.416896 (E_RNA) where: Base-Base interactions energy: -423.195 where: short stacking energy: -165.507 Base-Backbone interact. energy: -0.002 local terms energy: -154.220002 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -48.489 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: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -531.643996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.643996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.263141 (E_RNA) where: Base-Base interactions energy: -398.668 where: short stacking energy: -151.139 Base-Backbone interact. energy: 7.396 local terms energy: -140.990580 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -43.311 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -557.222843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.222843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.502484 (E_RNA) where: Base-Base interactions energy: -415.867 where: short stacking energy: -160.436 Base-Backbone interact. energy: -0.003 local terms energy: -141.632475 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -483.435484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.435484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.129698 (E_RNA) where: Base-Base interactions energy: -379.886 where: short stacking energy: -146.502 Base-Backbone interact. energy: -0.029 local terms energy: -131.213841 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -45.461 Dist. restrs. and SS energy: 27.694 (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: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -489.800463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.800463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.347752 (E_RNA) where: Base-Base interactions energy: -369.810 where: short stacking energy: -136.651 Base-Backbone interact. energy: -0.892 local terms energy: -119.645657 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -37.889 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: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -622.302762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.302762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.383600 (E_RNA) where: Base-Base interactions energy: -455.729 where: short stacking energy: -180.525 Base-Backbone interact. energy: -0.001 local terms energy: -166.654052 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -50.539 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: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -601.802623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.802623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.029059 (E_RNA) where: Base-Base interactions energy: -439.866 where: short stacking energy: -167.668 Base-Backbone interact. energy: -0.001 local terms energy: -162.161723 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -599.959489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.959489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.473825 (E_RNA) where: Base-Base interactions energy: -437.216 where: short stacking energy: -171.398 Base-Backbone interact. energy: -0.044 local terms energy: -163.214606 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -50.665 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: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -587.817474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.817474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.036755 (E_RNA) where: Base-Base interactions energy: -431.582 where: short stacking energy: -166.289 Base-Backbone interact. energy: -0.001 local terms energy: -156.453445 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -50.522 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: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -588.057194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.057194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.231752 (E_RNA) where: Base-Base interactions energy: -433.519 where: short stacking energy: -170.294 Base-Backbone interact. energy: -0.280 local terms energy: -154.433151 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -51.273 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: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -586.685890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.685890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.014938 (E_RNA) where: Base-Base interactions energy: -438.298 where: short stacking energy: -170.706 Base-Backbone interact. energy: -0.126 local terms energy: -148.591466 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -48.196 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: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -521.756642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.756642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.007608 (E_RNA) where: Base-Base interactions energy: -397.248 where: short stacking energy: -144.621 Base-Backbone interact. energy: -0.661 local terms energy: -124.097916 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -553.359304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.359304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.828438 (E_RNA) where: Base-Base interactions energy: -415.383 where: short stacking energy: -160.771 Base-Backbone interact. energy: -0.001 local terms energy: -138.444021 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -49.278 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: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -485.766233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.766233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.218323 (E_RNA) where: Base-Base interactions energy: -367.405 where: short stacking energy: -144.549 Base-Backbone interact. energy: 0.260 local terms energy: -141.230667 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -43.873 Dist. restrs. and SS energy: 22.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -491.148715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.148715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.976651 (E_RNA) where: Base-Base interactions energy: -361.632 where: short stacking energy: -138.867 Base-Backbone interact. energy: -1.408 local terms energy: -128.936559 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -41.223 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: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -612.592997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.592997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.767680 (E_RNA) where: Base-Base interactions energy: -446.761 where: short stacking energy: -171.229 Base-Backbone interact. energy: -0.003 local terms energy: -166.003500 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -52.589 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -607.865165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.865165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.897236 (E_RNA) where: Base-Base interactions energy: -445.937 where: short stacking energy: -167.903 Base-Backbone interact. energy: -0.003 local terms energy: -162.072529 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -609.447401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.447401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.859948 (E_RNA) where: Base-Base interactions energy: -440.398 where: short stacking energy: -173.990 Base-Backbone interact. energy: -0.000 local terms energy: -169.461615 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -52.548 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -589.360069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.360069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.641311 (E_RNA) where: Base-Base interactions energy: -442.145 where: short stacking energy: -173.374 Base-Backbone interact. energy: -0.001 local terms energy: -147.495280 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -48.166 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: 244 Temperature: 1.100000 Total energy: -587.387497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.387497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.701644 (E_RNA) where: Base-Base interactions energy: -434.295 where: short stacking energy: -166.607 Base-Backbone interact. energy: -0.001 local terms energy: -153.405503 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -580.093487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.093487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.307921 (E_RNA) where: Base-Base interactions energy: -425.936 where: short stacking energy: -164.821 Base-Backbone interact. energy: -0.041 local terms energy: -154.330724 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -567.337692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.337692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.603324 (E_RNA) where: Base-Base interactions energy: -419.598 where: short stacking energy: -152.731 Base-Backbone interact. energy: -0.002 local terms energy: -148.002871 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -45.373 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -517.330714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.330714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.466865 (E_RNA) where: Base-Base interactions energy: -380.723 where: short stacking energy: -142.089 Base-Backbone interact. energy: 1.899 local terms energy: -139.642106 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -37.044 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -505.335213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.335213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.692658 (E_RNA) where: Base-Base interactions energy: -386.477 where: short stacking energy: -146.433 Base-Backbone interact. energy: -0.204 local terms energy: -123.011787 where: bonds (distance) C4'-P energy: -11.433 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -40.094 Dist. restrs. and SS energy: 4.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -485.628859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.628859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.003505 (E_RNA) where: Base-Base interactions energy: -385.652 where: short stacking energy: -148.790 Base-Backbone interact. energy: 0.234 local terms energy: -121.989678 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -13.061 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -41.796 Dist. restrs. and SS energy: 21.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -607.656158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.656158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.208340 (E_RNA) where: Base-Base interactions energy: -448.478 where: short stacking energy: -172.708 Base-Backbone interact. energy: -0.000 local terms energy: -159.729534 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -601.161417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.161417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.473773 (E_RNA) where: Base-Base interactions energy: -444.456 where: short stacking energy: -175.471 Base-Backbone interact. energy: -0.124 local terms energy: -157.349161 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -591.093685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.093685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.207026 (E_RNA) where: Base-Base interactions energy: -432.645 where: short stacking energy: -167.936 Base-Backbone interact. energy: -0.001 local terms energy: -158.560992 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -589.651661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.651661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.770650 (E_RNA) where: Base-Base interactions energy: -435.771 where: short stacking energy: -169.870 Base-Backbone interact. energy: -0.005 local terms energy: -153.994980 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -592.175979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.175979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.537449 (E_RNA) where: Base-Base interactions energy: -435.251 where: short stacking energy: -166.287 Base-Backbone interact. energy: -0.000 local terms energy: -157.285731 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -50.173 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: 245 Temperature: 1.150000 Total energy: -562.982699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.982699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.116470 (E_RNA) where: Base-Base interactions energy: -423.347 where: short stacking energy: -164.287 Base-Backbone interact. energy: -0.028 local terms energy: -139.741192 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -49.659 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: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -574.045952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.045952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.342206 (E_RNA) where: Base-Base interactions energy: -431.324 where: short stacking energy: -168.546 Base-Backbone interact. energy: -0.041 local terms energy: -142.976406 where: bonds (distance) C4'-P energy: -12.718 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -507.249473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.249473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.017641 (E_RNA) where: Base-Base interactions energy: -373.697 where: short stacking energy: -136.294 Base-Backbone interact. energy: 3.392 local terms energy: -137.712407 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -42.495 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: 9, replica: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -518.971156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.971156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.530630 (E_RNA) where: Base-Base interactions energy: -390.063 where: short stacking energy: -144.132 Base-Backbone interact. energy: -0.182 local terms energy: -129.285952 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -484.121042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.121042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.233368 (E_RNA) where: Base-Base interactions energy: -373.622 where: short stacking energy: -143.054 Base-Backbone interact. energy: -0.004 local terms energy: -136.607640 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -45.665 Dist. restrs. and SS energy: 26.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -608.489815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.489815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.669947 (E_RNA) where: Base-Base interactions energy: -442.252 where: short stacking energy: -174.669 Base-Backbone interact. energy: -0.001 local terms energy: -166.417596 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -50.211 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: 246 Temperature: 0.950000 Total energy: -602.346483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.346483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.623083 (E_RNA) where: Base-Base interactions energy: -440.371 where: short stacking energy: -171.258 Base-Backbone interact. energy: -0.003 local terms energy: -162.249301 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -50.892 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: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -597.009306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.009306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.377009 (E_RNA) where: Base-Base interactions energy: -432.637 where: short stacking energy: -166.729 Base-Backbone interact. energy: -0.123 local terms energy: -164.617628 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -52.229 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: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -588.620150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.620150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.927733 (E_RNA) where: Base-Base interactions energy: -434.368 where: short stacking energy: -168.191 Base-Backbone interact. energy: -0.005 local terms energy: -155.406455 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -581.685341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.685341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.925623 (E_RNA) where: Base-Base interactions energy: -423.034 where: short stacking energy: -163.883 Base-Backbone interact. energy: -0.299 local terms energy: -158.592723 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -592.114704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.114704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.554814 (E_RNA) where: Base-Base interactions energy: -433.365 where: short stacking energy: -166.177 Base-Backbone interact. energy: -0.001 local terms energy: -159.188883 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -50.521 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: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -563.583611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.583611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.286578 (E_RNA) where: Base-Base interactions energy: -427.173 where: short stacking energy: -164.162 Base-Backbone interact. energy: -0.002 local terms energy: -137.111459 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -49.343 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: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -516.184196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.184196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.118927 (E_RNA) where: Base-Base interactions energy: -384.502 where: short stacking energy: -141.317 Base-Backbone interact. energy: -0.210 local terms energy: -132.407341 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -500.596850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.596850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.885670 (E_RNA) where: Base-Base interactions energy: -370.864 where: short stacking energy: -143.364 Base-Backbone interact. energy: -0.073 local terms energy: -156.008516 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -46.251 Dist. restrs. and SS energy: 26.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -489.476128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.476128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.232568 (E_RNA) where: Base-Base interactions energy: -374.237 where: short stacking energy: -134.693 Base-Backbone interact. energy: 2.969 local terms energy: -118.964713 where: bonds (distance) C4'-P energy: -12.982 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -40.584 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -607.317707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.317707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.814920 (E_RNA) where: Base-Base interactions energy: -450.835 where: short stacking energy: -173.143 Base-Backbone interact. energy: -0.005 local terms energy: -156.975046 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -611.030726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.030726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.176225 (E_RNA) where: Base-Base interactions energy: -448.506 where: short stacking energy: -173.852 Base-Backbone interact. energy: -0.123 local terms energy: -162.547378 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -600.993164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.993164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.074863 (E_RNA) where: Base-Base interactions energy: -440.604 where: short stacking energy: -172.660 Base-Backbone interact. energy: -0.006 local terms energy: -163.343150 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.878 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -584.998546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.998546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.333196 (E_RNA) where: Base-Base interactions energy: -432.469 where: short stacking energy: -164.652 Base-Backbone interact. energy: -0.018 local terms energy: -155.069646 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.224 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -572.743611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.743611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.125614 (E_RNA) where: Base-Base interactions energy: -422.594 where: short stacking energy: -164.232 Base-Backbone interact. energy: -0.003 local terms energy: -150.528445 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -49.312 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: 247 Temperature: 1.150000 Total energy: -585.788612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.788612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.190266 (E_RNA) where: Base-Base interactions energy: -431.136 where: short stacking energy: -168.474 Base-Backbone interact. energy: 0.100 local terms energy: -155.153762 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -576.169910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.169910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.255601 (E_RNA) where: Base-Base interactions energy: -424.094 where: short stacking energy: -160.650 Base-Backbone interact. energy: -0.217 local terms energy: -151.944665 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -46.650 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: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -503.763955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.763955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.518922 (E_RNA) where: Base-Base interactions energy: -400.319 where: short stacking energy: -159.319 Base-Backbone interact. energy: -0.044 local terms energy: -129.156386 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 25.755 (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: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -487.220155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.220155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.806811 (E_RNA) where: Base-Base interactions energy: -375.162 where: short stacking energy: -143.325 Base-Backbone interact. energy: 0.894 local terms energy: -114.538785 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -473.506850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.506850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.429209 (E_RNA) where: Base-Base interactions energy: -346.197 where: short stacking energy: -119.719 Base-Backbone interact. energy: -0.060 local terms energy: -130.172586 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -34.513 Dist. restrs. and SS energy: 2.922 (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: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -612.038559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.038559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.100695 (E_RNA) where: Base-Base interactions energy: -441.312 where: short stacking energy: -165.203 Base-Backbone interact. energy: -0.589 local terms energy: -170.199642 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -50.512 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: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -601.466456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.466456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.693362 (E_RNA) where: Base-Base interactions energy: -437.352 where: short stacking energy: -170.510 Base-Backbone interact. energy: -0.042 local terms energy: -164.298868 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -598.236421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.236421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.469390 (E_RNA) where: Base-Base interactions energy: -436.723 where: short stacking energy: -167.410 Base-Backbone interact. energy: -0.001 local terms energy: -161.745971 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -587.020717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.020717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.148008 (E_RNA) where: Base-Base interactions energy: -433.557 where: short stacking energy: -164.844 Base-Backbone interact. energy: -0.001 local terms energy: -153.590612 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -49.311 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: 248 Temperature: 1.100000 Total energy: -592.745717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.745717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.000100 (E_RNA) where: Base-Base interactions energy: -436.340 where: short stacking energy: -169.230 Base-Backbone interact. energy: 0.008 local terms energy: -156.668583 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -585.563271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.563271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.652791 (E_RNA) where: Base-Base interactions energy: -427.371 where: short stacking energy: -160.000 Base-Backbone interact. energy: -0.001 local terms energy: -158.280966 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -572.275940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.275940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.620753 (E_RNA) where: Base-Base interactions energy: -415.481 where: short stacking energy: -157.997 Base-Backbone interact. energy: -0.000 local terms energy: -157.139302 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -49.674 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: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -504.730282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.730282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.017033 (E_RNA) where: Base-Base interactions energy: -379.750 where: short stacking energy: -144.603 Base-Backbone interact. energy: -0.000 local terms energy: -151.266271 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 26.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -491.626464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.626464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.678895 (E_RNA) where: Base-Base interactions energy: -362.015 where: short stacking energy: -139.515 Base-Backbone interact. energy: -1.296 local terms energy: -129.368120 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -483.665425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.665425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.803748 (E_RNA) where: Base-Base interactions energy: -356.026 where: short stacking energy: -132.644 Base-Backbone interact. energy: -0.724 local terms energy: -130.053980 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -31.514 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -608.142004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.142004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.489400 (E_RNA) where: Base-Base interactions energy: -442.898 where: short stacking energy: -174.652 Base-Backbone interact. energy: -0.009 local terms energy: -165.583095 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -602.365035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.365035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.527459 (E_RNA) where: Base-Base interactions energy: -434.922 where: short stacking energy: -169.857 Base-Backbone interact. energy: -0.007 local terms energy: -167.598266 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -35.332 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -594.506235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.506235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.714366 (E_RNA) where: Base-Base interactions energy: -443.801 where: short stacking energy: -169.492 Base-Backbone interact. energy: -0.001 local terms energy: -150.912561 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -590.869090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.869090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.074164 (E_RNA) where: Base-Base interactions energy: -441.573 where: short stacking energy: -170.817 Base-Backbone interact. energy: -0.001 local terms energy: -149.499996 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -51.315 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: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -569.960267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.960267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.361898 (E_RNA) where: Base-Base interactions energy: -425.999 where: short stacking energy: -163.443 Base-Backbone interact. energy: -0.123 local terms energy: -144.239865 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -577.943291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.943291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.490125 (E_RNA) where: Base-Base interactions energy: -417.141 where: short stacking energy: -161.245 Base-Backbone interact. energy: -0.240 local terms energy: -161.109364 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -48.739 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: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -565.459580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.459580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.028714 (E_RNA) where: Base-Base interactions energy: -417.165 where: short stacking energy: -158.380 Base-Backbone interact. energy: -0.002 local terms energy: -148.861893 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -48.119 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: 249 Temperature: 1.250000 Total energy: -505.816569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.816569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.488699 (E_RNA) where: Base-Base interactions energy: -387.753 where: short stacking energy: -155.735 Base-Backbone interact. energy: -0.172 local terms energy: -143.563375 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: 25.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -520.463113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.463113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.444536 (E_RNA) where: Base-Base interactions energy: -374.804 where: short stacking energy: -135.867 Base-Backbone interact. energy: -1.184 local terms energy: -145.457062 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -35.660 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: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -496.505556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.505556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.868019 (E_RNA) where: Base-Base interactions energy: -379.349 where: short stacking energy: -135.956 Base-Backbone interact. energy: 2.066 local terms energy: -119.584575 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -603.014449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.014449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.422974 (E_RNA) where: Base-Base interactions energy: -435.587 where: short stacking energy: -165.560 Base-Backbone interact. energy: -0.000 local terms energy: -167.835907 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -600.819112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.819112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.911120 (E_RNA) where: Base-Base interactions energy: -442.211 where: short stacking energy: -168.018 Base-Backbone interact. energy: -0.003 local terms energy: -158.697472 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -48.698 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: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -606.360011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.360011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.509532 (E_RNA) where: Base-Base interactions energy: -442.231 where: short stacking energy: -174.199 Base-Backbone interact. energy: -0.015 local terms energy: -164.488849 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -584.154705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.154705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.579903 (E_RNA) where: Base-Base interactions energy: -434.783 where: short stacking energy: -169.108 Base-Backbone interact. energy: -0.123 local terms energy: -149.674464 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -590.892977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.892977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.270371 (E_RNA) where: Base-Base interactions energy: -432.253 where: short stacking energy: -165.984 Base-Backbone interact. energy: -0.043 local terms energy: -158.973672 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -574.543347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.543347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.745118 (E_RNA) where: Base-Base interactions energy: -420.894 where: short stacking energy: -166.655 Base-Backbone interact. energy: -0.004 local terms energy: -153.846777 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -49.709 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: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -582.940994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.940994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.325462 (E_RNA) where: Base-Base interactions energy: -424.926 where: short stacking energy: -166.675 Base-Backbone interact. energy: -0.001 local terms energy: -158.398688 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -48.419 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: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -507.759456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.759456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.811636 (E_RNA) where: Base-Base interactions energy: -389.300 where: short stacking energy: -147.911 Base-Backbone interact. energy: 0.892 local terms energy: -145.403733 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 26.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -489.198391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.198391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.900523 (E_RNA) where: Base-Base interactions energy: -362.753 where: short stacking energy: -137.031 Base-Backbone interact. energy: 0.279 local terms energy: -127.426022 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -482.854368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.854368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.957031 (E_RNA) where: Base-Base interactions energy: -357.566 where: short stacking energy: -132.907 Base-Backbone interact. energy: -1.166 local terms energy: -127.225377 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -603.575122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.575122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.906877 (E_RNA) where: Base-Base interactions energy: -443.639 where: short stacking energy: -167.488 Base-Backbone interact. energy: -0.001 local terms energy: -161.188088 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -606.824949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.824949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.055711 (E_RNA) where: Base-Base interactions energy: -441.617 where: short stacking energy: -171.120 Base-Backbone interact. energy: -0.001 local terms energy: -165.437464 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -601.447660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.447660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.511863 (E_RNA) where: Base-Base interactions energy: -437.601 where: short stacking energy: -166.936 Base-Backbone interact. energy: -0.014 local terms energy: -163.896410 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -52.813 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -595.184134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.184134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.234485 (E_RNA) where: Base-Base interactions energy: -444.368 where: short stacking energy: -172.264 Base-Backbone interact. energy: -0.002 local terms energy: -153.510369 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -51.821 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.646 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -587.576104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.576104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.885372 (E_RNA) where: Base-Base interactions energy: -438.531 where: short stacking energy: -166.803 Base-Backbone interact. energy: 0.079 local terms energy: -149.433997 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -48.756 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: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -568.848392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.848392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.299203 (E_RNA) where: Base-Base interactions energy: -416.652 where: short stacking energy: -160.128 Base-Backbone interact. energy: -0.042 local terms energy: -152.605068 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -49.235 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: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -574.042808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.042808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.334867 (E_RNA) where: Base-Base interactions energy: -420.447 where: short stacking energy: -164.121 Base-Backbone interact. energy: -0.263 local terms energy: -153.625013 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -48.987 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: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -518.170254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.170254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.651946 (E_RNA) where: Base-Base interactions energy: -389.803 where: short stacking energy: -145.719 Base-Backbone interact. energy: -0.725 local terms energy: -128.123167 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -38.709 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: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -484.054660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.054660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.451233 (E_RNA) where: Base-Base interactions energy: -379.957 where: short stacking energy: -144.757 Base-Backbone interact. energy: 0.832 local terms energy: -132.326008 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -44.278 Dist. restrs. and SS energy: 27.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -482.137755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.137755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.670458 (E_RNA) where: Base-Base interactions energy: -358.696 where: short stacking energy: -133.034 Base-Backbone interact. energy: -0.578 local terms energy: -123.397205 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -38.500 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: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -612.343783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.343783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.501150 (E_RNA) where: Base-Base interactions energy: -447.090 where: short stacking energy: -175.298 Base-Backbone interact. energy: -0.123 local terms energy: -165.287407 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -52.253 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: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -602.105086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.105086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.241915 (E_RNA) where: Base-Base interactions energy: -441.709 where: short stacking energy: -174.020 Base-Backbone interact. energy: -0.018 local terms energy: -160.514353 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -579.430762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.430762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.635859 (E_RNA) where: Base-Base interactions energy: -427.706 where: short stacking energy: -166.048 Base-Backbone interact. energy: -0.012 local terms energy: -152.391566 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -593.078742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.078742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.235626 (E_RNA) where: Base-Base interactions energy: -432.741 where: short stacking energy: -166.056 Base-Backbone interact. energy: -0.012 local terms energy: -160.482162 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -52.327 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -572.065255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.065255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.123568 (E_RNA) where: Base-Base interactions energy: -424.043 where: short stacking energy: -167.409 Base-Backbone interact. energy: -0.180 local terms energy: -147.901199 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -583.713945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.713945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.919392 (E_RNA) where: Base-Base interactions energy: -435.747 where: short stacking energy: -170.686 Base-Backbone interact. energy: -0.043 local terms energy: -148.129418 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -519.781005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.781005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.939087 (E_RNA) where: Base-Base interactions energy: -383.695 where: short stacking energy: -138.692 Base-Backbone interact. energy: 2.269 local terms energy: -139.512963 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -40.864 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: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -559.837560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.837560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.117018 (E_RNA) where: Base-Base interactions energy: -419.745 where: short stacking energy: -158.955 Base-Backbone interact. energy: -0.001 local terms energy: -140.370813 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -486.944697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.944697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.711933 (E_RNA) where: Base-Base interactions energy: -366.563 where: short stacking energy: -143.371 Base-Backbone interact. energy: 0.049 local terms energy: -122.198370 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -40.014 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: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -478.884449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.884449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.290379 (E_RNA) where: Base-Base interactions energy: -374.936 where: short stacking energy: -143.539 Base-Backbone interact. energy: -0.008 local terms energy: -135.875795 where: bonds (distance) C4'-P energy: -11.380 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -45.158 Dist. restrs. and SS energy: 28.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.529 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -620.900325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.900325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.984084 (E_RNA) where: Base-Base interactions energy: -455.829 where: short stacking energy: -178.228 Base-Backbone interact. energy: -0.000 local terms energy: -165.154324 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -51.127 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: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -588.737462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.737462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.830794 (E_RNA) where: Base-Base interactions energy: -428.729 where: short stacking energy: -169.519 Base-Backbone interact. energy: -0.004 local terms energy: -160.097394 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -48.003 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: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -590.061737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.061737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.373268 (E_RNA) where: Base-Base interactions energy: -437.601 where: short stacking energy: -171.201 Base-Backbone interact. energy: -0.001 local terms energy: -152.770759 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -45.500 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -596.055168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.055168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.331969 (E_RNA) where: Base-Base interactions energy: -433.684 where: short stacking energy: -167.470 Base-Backbone interact. energy: -0.001 local terms energy: -162.647734 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -570.548738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.548738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.757297 (E_RNA) where: Base-Base interactions energy: -422.622 where: short stacking energy: -158.023 Base-Backbone interact. energy: -0.001 local terms energy: -148.134496 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -48.430 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: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -569.340882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.340882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.673164 (E_RNA) where: Base-Base interactions energy: -418.625 where: short stacking energy: -165.318 Base-Backbone interact. energy: -0.001 local terms energy: -151.047079 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -48.479 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: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -509.125218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.125218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.832929 (E_RNA) where: Base-Base interactions energy: -390.230 where: short stacking energy: -147.025 Base-Backbone interact. energy: 2.810 local terms energy: -123.412801 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -36.954 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -554.695069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.695069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.371872 (E_RNA) where: Base-Base interactions energy: -405.702 where: short stacking energy: -156.142 Base-Backbone interact. energy: -0.005 local terms energy: -149.665044 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -469.569605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.569605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.098967 (E_RNA) where: Base-Base interactions energy: -357.206 where: short stacking energy: -129.452 Base-Backbone interact. energy: -0.521 local terms energy: -116.372458 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -36.160 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: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -462.956438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.956438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.509928 (E_RNA) where: Base-Base interactions energy: -362.121 where: short stacking energy: -140.539 Base-Backbone interact. energy: -0.227 local terms energy: -129.785739 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 28.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -611.304654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.304654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.423416 (E_RNA) where: Base-Base interactions energy: -448.869 where: short stacking energy: -177.272 Base-Backbone interact. energy: -0.000 local terms energy: -162.553975 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -593.016879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.016879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.191045 (E_RNA) where: Base-Base interactions energy: -439.731 where: short stacking energy: -167.964 Base-Backbone interact. energy: -0.001 local terms energy: -153.459034 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -50.311 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: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -596.838365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.838365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.106031 (E_RNA) where: Base-Base interactions energy: -432.352 where: short stacking energy: -168.205 Base-Backbone interact. energy: 0.459 local terms energy: -165.213667 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -49.851 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: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -596.608070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.608070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.834729 (E_RNA) where: Base-Base interactions energy: -440.627 where: short stacking energy: -169.937 Base-Backbone interact. energy: -0.002 local terms energy: -156.330303 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -570.137616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.137616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.363710 (E_RNA) where: Base-Base interactions energy: -427.676 where: short stacking energy: -167.094 Base-Backbone interact. energy: -0.003 local terms energy: -142.685113 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -563.256711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.256711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.483795 (E_RNA) where: Base-Base interactions energy: -418.101 where: short stacking energy: -163.943 Base-Backbone interact. energy: -0.010 local terms energy: -145.509294 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -561.974545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.974545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.362372 (E_RNA) where: Base-Base interactions energy: -417.128 where: short stacking energy: -158.326 Base-Backbone interact. energy: -0.001 local terms energy: -145.233124 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -512.892570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.892570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.430245 (E_RNA) where: Base-Base interactions energy: -380.096 where: short stacking energy: -134.209 Base-Backbone interact. energy: 0.129 local terms energy: -135.463182 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -38.586 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: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -477.540824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.540824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.680189 (E_RNA) where: Base-Base interactions energy: -386.468 where: short stacking energy: -151.596 Base-Backbone interact. energy: -0.013 local terms energy: -122.904211 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -46.464 Dist. restrs. and SS energy: 27.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.705 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -491.142486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.142486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.604811 (E_RNA) where: Base-Base interactions energy: -368.823 where: short stacking energy: -136.504 Base-Backbone interact. energy: 1.706 local terms energy: -127.488441 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -39.369 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -611.588990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.588990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.907399 (E_RNA) where: Base-Base interactions energy: -446.479 where: short stacking energy: -173.922 Base-Backbone interact. energy: -0.001 local terms energy: -165.427675 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -593.108266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.108266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.125476 (E_RNA) where: Base-Base interactions energy: -440.432 where: short stacking energy: -168.662 Base-Backbone interact. energy: -0.002 local terms energy: -154.537530 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.847 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -597.135742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.135742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.332963 (E_RNA) where: Base-Base interactions energy: -432.347 where: short stacking energy: -165.059 Base-Backbone interact. energy: -0.046 local terms energy: -165.286805 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -578.414070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.414070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.507958 (E_RNA) where: Base-Base interactions energy: -428.847 where: short stacking energy: -166.955 Base-Backbone interact. energy: -0.002 local terms energy: -150.453702 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -585.119785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.119785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.357304 (E_RNA) where: Base-Base interactions energy: -435.088 where: short stacking energy: -169.307 Base-Backbone interact. energy: -0.008 local terms energy: -150.260866 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -571.811837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.811837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.021251 (E_RNA) where: Base-Base interactions energy: -421.480 where: short stacking energy: -162.085 Base-Backbone interact. energy: -0.002 local terms energy: -150.539638 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -548.948200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.948200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.103172 (E_RNA) where: Base-Base interactions energy: -410.434 where: short stacking energy: -149.342 Base-Backbone interact. energy: -0.043 local terms energy: -138.626667 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -480.194980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.194980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.771439 (E_RNA) where: Base-Base interactions energy: -369.092 where: short stacking energy: -143.955 Base-Backbone interact. energy: -0.002 local terms energy: -140.387881 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -42.903 Dist. restrs. and SS energy: 25.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.710 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -497.357277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.357277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.815005 (E_RNA) where: Base-Base interactions energy: -371.395 where: short stacking energy: -134.868 Base-Backbone interact. energy: 2.514 local terms energy: -128.934074 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -35.861 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -465.902954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.902954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.000006 (E_RNA) where: Base-Base interactions energy: -361.316 where: short stacking energy: -127.945 Base-Backbone interact. energy: -0.066 local terms energy: -107.717631 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -31.624 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -595.672513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.672513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.093509 (E_RNA) where: Base-Base interactions energy: -441.074 where: short stacking energy: -169.334 Base-Backbone interact. energy: -0.001 local terms energy: -155.018260 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -45.378 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: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -603.062067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.062067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.366925 (E_RNA) where: Base-Base interactions energy: -444.376 where: short stacking energy: -173.805 Base-Backbone interact. energy: -0.004 local terms energy: -158.987599 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -588.405854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.405854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.581118 (E_RNA) where: Base-Base interactions energy: -433.237 where: short stacking energy: -170.535 Base-Backbone interact. energy: -0.208 local terms energy: -155.136048 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -48.008 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: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -587.519353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.519353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.597127 (E_RNA) where: Base-Base interactions energy: -431.208 where: short stacking energy: -167.978 Base-Backbone interact. energy: -0.004 local terms energy: -157.759904 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -585.525779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.525779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.919047 (E_RNA) where: Base-Base interactions energy: -431.545 where: short stacking energy: -170.687 Base-Backbone interact. energy: -0.004 local terms energy: -154.369968 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -565.237746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.237746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.287814 (E_RNA) where: Base-Base interactions energy: -417.484 where: short stacking energy: -156.748 Base-Backbone interact. energy: -0.033 local terms energy: -147.771097 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -554.321404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.321404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.378562 (E_RNA) where: Base-Base interactions energy: -416.305 where: short stacking energy: -157.381 Base-Backbone interact. energy: -0.034 local terms energy: -138.079321 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -496.638820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.638820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.684896 (E_RNA) where: Base-Base interactions energy: -378.348 where: short stacking energy: -153.767 Base-Backbone interact. energy: 1.886 local terms energy: -149.304858 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: 27.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.082 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -488.104267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.104267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.430962 (E_RNA) where: Base-Base interactions energy: -359.569 where: short stacking energy: -129.017 Base-Backbone interact. energy: -1.075 local terms energy: -130.044225 where: bonds (distance) C4'-P energy: -11.900 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -498.151552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.151552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.083451 (E_RNA) where: Base-Base interactions energy: -364.665 where: short stacking energy: -129.675 Base-Backbone interact. energy: -0.248 local terms energy: -136.170494 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -37.578 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: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -594.688936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.688936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.788729 (E_RNA) where: Base-Base interactions energy: -437.700 where: short stacking energy: -169.035 Base-Backbone interact. energy: -0.006 local terms energy: -157.082470 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -593.970798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.970798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.094515 (E_RNA) where: Base-Base interactions energy: -444.863 where: short stacking energy: -173.033 Base-Backbone interact. energy: -0.008 local terms energy: -149.224285 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -594.790377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.790377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.028183 (E_RNA) where: Base-Base interactions energy: -439.163 where: short stacking energy: -171.540 Base-Backbone interact. energy: -0.001 local terms energy: -155.864853 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -48.941 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: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -605.546245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.546245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.640161 (E_RNA) where: Base-Base interactions energy: -439.657 where: short stacking energy: -172.303 Base-Backbone interact. energy: -0.280 local terms energy: -165.703538 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -53.460 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -580.565630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.565630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.804181 (E_RNA) where: Base-Base interactions energy: -431.536 where: short stacking energy: -165.690 Base-Backbone interact. energy: -0.003 local terms energy: -149.265129 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -46.905 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: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -578.320603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.320603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.437968 (E_RNA) where: Base-Base interactions energy: -435.996 where: short stacking energy: -170.728 Base-Backbone interact. energy: -0.011 local terms energy: -142.430791 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -50.932 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: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -558.227804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.227804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.665169 (E_RNA) where: Base-Base interactions energy: -420.795 where: short stacking energy: -168.259 Base-Backbone interact. energy: -0.021 local terms energy: -138.432084 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -505.381286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.381286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.442183 (E_RNA) where: Base-Base interactions energy: -379.310 where: short stacking energy: -138.350 Base-Backbone interact. energy: -0.973 local terms energy: -127.159472 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -40.086 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -490.607334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.607334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.221295 (E_RNA) where: Base-Base interactions energy: -385.776 where: short stacking energy: -151.913 Base-Backbone interact. energy: -0.057 local terms energy: -132.582182 where: bonds (distance) C4'-P energy: -12.158 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -43.850 Dist. restrs. and SS energy: 26.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -471.569405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.569405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.031407 (E_RNA) where: Base-Base interactions energy: -353.607 where: short stacking energy: -132.430 Base-Backbone interact. energy: -0.068 local terms energy: -119.355792 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -36.422 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: 258 Temperature: 0.900000 Total energy: -601.886648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.886648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.371359 (E_RNA) where: Base-Base interactions energy: -442.139 where: short stacking energy: -170.620 Base-Backbone interact. energy: -0.000 local terms energy: -160.232417 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -601.658891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.658891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.733801 (E_RNA) where: Base-Base interactions energy: -439.748 where: short stacking energy: -167.953 Base-Backbone interact. energy: -0.000 local terms energy: -161.986030 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -49.620 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: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -601.970129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.970129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.329088 (E_RNA) where: Base-Base interactions energy: -436.635 where: short stacking energy: -173.758 Base-Backbone interact. energy: -0.004 local terms energy: -165.689884 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -51.200 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: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -586.048042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.048042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.704605 (E_RNA) where: Base-Base interactions energy: -424.568 where: short stacking energy: -164.756 Base-Backbone interact. energy: -0.006 local terms energy: -162.131038 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -46.983 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: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -590.711447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.711447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.894529 (E_RNA) where: Base-Base interactions energy: -430.929 where: short stacking energy: -164.724 Base-Backbone interact. energy: -0.579 local terms energy: -159.386501 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -49.252 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: 258 Temperature: 1.150000 Total energy: -578.061790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.061790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.335096 (E_RNA) where: Base-Base interactions energy: -422.555 where: short stacking energy: -165.430 Base-Backbone interact. energy: -0.001 local terms energy: -155.779174 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -49.382 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: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -563.951014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.951014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.387802 (E_RNA) where: Base-Base interactions energy: -423.986 where: short stacking energy: -165.727 Base-Backbone interact. energy: -0.008 local terms energy: -141.228767 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -510.757866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.757866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.510536 (E_RNA) where: Base-Base interactions energy: -381.755 where: short stacking energy: -142.559 Base-Backbone interact. energy: 2.431 local terms energy: -132.186958 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -504.363959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.363959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.549607 (E_RNA) where: Base-Base interactions energy: -375.847 where: short stacking energy: -141.847 Base-Backbone interact. energy: 0.524 local terms energy: -131.226581 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -484.028449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.028449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.387899 (E_RNA) where: Base-Base interactions energy: -371.645 where: short stacking energy: -147.619 Base-Backbone interact. energy: -0.004 local terms energy: -139.091356 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 26.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -609.935795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.935795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.960938 (E_RNA) where: Base-Base interactions energy: -445.828 where: short stacking energy: -173.303 Base-Backbone interact. energy: -0.001 local terms energy: -164.132201 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -603.565013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.565013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.813595 (E_RNA) where: Base-Base interactions energy: -434.857 where: short stacking energy: -168.245 Base-Backbone interact. energy: -0.001 local terms energy: -169.427937 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -593.506458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.506458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.954581 (E_RNA) where: Base-Base interactions energy: -436.907 where: short stacking energy: -169.110 Base-Backbone interact. energy: -0.003 local terms energy: -157.044669 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -590.877405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.877405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.314279 (E_RNA) where: Base-Base interactions energy: -429.349 where: short stacking energy: -167.946 Base-Backbone interact. energy: -0.122 local terms energy: -161.843432 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -576.423330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.423330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.665245 (E_RNA) where: Base-Base interactions energy: -431.784 where: short stacking energy: -164.588 Base-Backbone interact. energy: -0.002 local terms energy: -144.879544 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -49.122 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: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -580.670440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.670440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.819149 (E_RNA) where: Base-Base interactions energy: -431.055 where: short stacking energy: -165.240 Base-Backbone interact. energy: -0.001 local terms energy: -149.763221 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -48.272 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: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -572.782893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.782893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.076820 (E_RNA) where: Base-Base interactions energy: -424.255 where: short stacking energy: -165.012 Base-Backbone interact. energy: -0.004 local terms energy: -150.545735 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.728 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -506.091677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.091677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.683117 (E_RNA) where: Base-Base interactions energy: -379.121 where: short stacking energy: -137.661 Base-Backbone interact. energy: 1.111 local terms energy: -129.673016 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -39.635 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -513.217368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.217368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.177999 (E_RNA) where: Base-Base interactions energy: -380.628 where: short stacking energy: -144.390 Base-Backbone interact. energy: 1.742 local terms energy: -135.291770 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -490.288605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.288605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.778142 (E_RNA) where: Base-Base interactions energy: -378.930 where: short stacking energy: -141.163 Base-Backbone interact. energy: 0.330 local terms energy: -142.528561 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: 30.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -602.268095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.268095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.608168 (E_RNA) where: Base-Base interactions energy: -448.885 where: short stacking energy: -173.571 Base-Backbone interact. energy: -0.159 local terms energy: -153.564347 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -48.105 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: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -599.823382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.823382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.089704 (E_RNA) where: Base-Base interactions energy: -445.098 where: short stacking energy: -174.809 Base-Backbone interact. energy: -0.002 local terms energy: -155.765483 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -594.016735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.016735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.282460 (E_RNA) where: Base-Base interactions energy: -441.609 where: short stacking energy: -169.775 Base-Backbone interact. energy: -0.001 local terms energy: -152.672784 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -589.258435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.258435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.810132 (E_RNA) where: Base-Base interactions energy: -433.758 where: short stacking energy: -165.907 Base-Backbone interact. energy: -0.002 local terms energy: -156.049693 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -50.035 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: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -579.642672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.642672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.911568 (E_RNA) where: Base-Base interactions energy: -431.336 where: short stacking energy: -167.332 Base-Backbone interact. energy: -0.019 local terms energy: -148.556977 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -51.056 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: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -590.392576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.392576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.516864 (E_RNA) where: Base-Base interactions energy: -439.150 where: short stacking energy: -169.288 Base-Backbone interact. energy: -0.010 local terms energy: -151.356366 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -569.539241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.539241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.844240 (E_RNA) where: Base-Base interactions energy: -426.735 where: short stacking energy: -164.640 Base-Backbone interact. energy: -0.001 local terms energy: -144.401093 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -498.817951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.817951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.113479 (E_RNA) where: Base-Base interactions energy: -371.148 where: short stacking energy: -138.863 Base-Backbone interact. energy: 1.254 local terms energy: -130.218973 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 1.296 (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: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -503.246389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.246389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.131959 (E_RNA) where: Base-Base interactions energy: -392.246 where: short stacking energy: -156.412 Base-Backbone interact. energy: -0.027 local terms energy: -138.859483 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -44.817 Dist. restrs. and SS energy: 27.886 (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: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -481.226118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.226118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.137584 (E_RNA) where: Base-Base interactions energy: -353.375 where: short stacking energy: -131.695 Base-Backbone interact. energy: -0.690 local terms energy: -131.072319 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -37.897 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -607.208939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.208939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.286022 (E_RNA) where: Base-Base interactions energy: -447.034 where: short stacking energy: -168.882 Base-Backbone interact. energy: -0.000 local terms energy: -160.462684 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -591.799190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.799190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.059013 (E_RNA) where: Base-Base interactions energy: -430.282 where: short stacking energy: -161.247 Base-Backbone interact. energy: -0.243 local terms energy: -161.868990 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.260 (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: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -592.332533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.332533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.462830 (E_RNA) where: Base-Base interactions energy: -437.462 where: short stacking energy: -168.729 Base-Backbone interact. energy: -0.006 local terms energy: -155.392536 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -590.360702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.360702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.569081 (E_RNA) where: Base-Base interactions energy: -428.239 where: short stacking energy: -167.288 Base-Backbone interact. energy: -0.051 local terms energy: -162.278796 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -575.367892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.367892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.123119 (E_RNA) where: Base-Base interactions energy: -419.565 where: short stacking energy: -165.676 Base-Backbone interact. energy: -0.052 local terms energy: -156.506687 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -575.877109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.877109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.172128 (E_RNA) where: Base-Base interactions energy: -420.729 where: short stacking energy: -159.667 Base-Backbone interact. energy: -0.000 local terms energy: -155.645288 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -564.853747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.853747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.304824 (E_RNA) where: Base-Base interactions energy: -417.445 where: short stacking energy: -162.844 Base-Backbone interact. energy: -0.010 local terms energy: -147.850121 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -495.375365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.375365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.526483 (E_RNA) where: Base-Base interactions energy: -384.980 where: short stacking energy: -152.476 Base-Backbone interact. energy: -0.003 local terms energy: -137.663896 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: 27.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -485.016932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.016932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.122834 (E_RNA) where: Base-Base interactions energy: -353.158 where: short stacking energy: -127.944 Base-Backbone interact. energy: -0.899 local terms energy: -133.065225 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -36.507 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -468.646137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.646137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.865647 (E_RNA) where: Base-Base interactions energy: -354.405 where: short stacking energy: -132.621 Base-Backbone interact. energy: 2.360 local terms energy: -122.820847 where: bonds (distance) C4'-P energy: -10.570 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -41.674 Dist. restrs. and SS energy: 6.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -602.088742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.088742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.143803 (E_RNA) where: Base-Base interactions energy: -445.635 where: short stacking energy: -169.017 Base-Backbone interact. energy: -0.009 local terms energy: -156.552636 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -601.200922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.200922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.244790 (E_RNA) where: Base-Base interactions energy: -440.797 where: short stacking energy: -171.621 Base-Backbone interact. energy: -0.124 local terms energy: -161.675491 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -601.414090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.414090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.608877 (E_RNA) where: Base-Base interactions energy: -440.628 where: short stacking energy: -168.750 Base-Backbone interact. energy: -0.000 local terms energy: -160.980901 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -51.059 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: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -585.562227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.562227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.708236 (E_RNA) where: Base-Base interactions energy: -421.447 where: short stacking energy: -162.113 Base-Backbone interact. energy: -0.058 local terms energy: -164.202901 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -578.980805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.980805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.173249 (E_RNA) where: Base-Base interactions energy: -439.654 where: short stacking energy: -173.699 Base-Backbone interact. energy: -0.032 local terms energy: -140.066961 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -570.786510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.786510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.918461 (E_RNA) where: Base-Base interactions energy: -437.736 where: short stacking energy: -169.668 Base-Backbone interact. energy: -0.001 local terms energy: -133.771563 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -508.242061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.242061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.400747 (E_RNA) where: Base-Base interactions energy: -388.203 where: short stacking energy: -152.729 Base-Backbone interact. energy: -0.312 local terms energy: -147.885575 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 28.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -569.866600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.866600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.031150 (E_RNA) where: Base-Base interactions energy: -423.777 where: short stacking energy: -164.751 Base-Backbone interact. energy: -0.001 local terms energy: -146.253579 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -498.091140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.091140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.442758 (E_RNA) where: Base-Base interactions energy: -368.402 where: short stacking energy: -137.531 Base-Backbone interact. energy: -0.048 local terms energy: -130.993625 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -492.723471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.723471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.803234 (E_RNA) where: Base-Base interactions energy: -369.311 where: short stacking energy: -141.163 Base-Backbone interact. energy: 0.208 local terms energy: -124.699681 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -37.110 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: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -599.329388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.329388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.445071 (E_RNA) where: Base-Base interactions energy: -443.827 where: short stacking energy: -173.881 Base-Backbone interact. energy: -0.529 local terms energy: -155.313680 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -609.838046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.838046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.997698 (E_RNA) where: Base-Base interactions energy: -448.543 where: short stacking energy: -175.599 Base-Backbone interact. energy: -0.000 local terms energy: -162.738505 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -590.909772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.909772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.123167 (E_RNA) where: Base-Base interactions energy: -439.569 where: short stacking energy: -168.463 Base-Backbone interact. energy: -0.291 local terms energy: -151.997026 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -590.855477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.855477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.915782 (E_RNA) where: Base-Base interactions energy: -430.547 where: short stacking energy: -160.137 Base-Backbone interact. energy: -0.019 local terms energy: -161.711503 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -582.025539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.025539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.480992 (E_RNA) where: Base-Base interactions energy: -431.940 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.575 local terms energy: -149.966174 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -518.756668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.756668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.683915 (E_RNA) where: Base-Base interactions energy: -401.554 where: short stacking energy: -159.057 Base-Backbone interact. energy: -0.001 local terms energy: -144.228561 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 26.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -561.708274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.708274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.404476 (E_RNA) where: Base-Base interactions energy: -415.248 where: short stacking energy: -156.352 Base-Backbone interact. energy: -0.087 local terms energy: -147.069108 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -568.545901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.545901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.164016 (E_RNA) where: Base-Base interactions energy: -424.193 where: short stacking energy: -163.433 Base-Backbone interact. energy: -0.002 local terms energy: -144.968459 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -505.104150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.104150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.642268 (E_RNA) where: Base-Base interactions energy: -381.719 where: short stacking energy: -144.336 Base-Backbone interact. energy: 2.230 local terms energy: -126.307230 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -501.058115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.058115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.485536 (E_RNA) where: Base-Base interactions energy: -378.472 where: short stacking energy: -135.609 Base-Backbone interact. energy: 1.353 local terms energy: -124.366517 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -609.742648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.742648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.831002 (E_RNA) where: Base-Base interactions energy: -447.913 where: short stacking energy: -172.027 Base-Backbone interact. energy: -0.000 local terms energy: -163.269706 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -592.858829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.858829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.037751 (E_RNA) where: Base-Base interactions energy: -432.409 where: short stacking energy: -163.075 Base-Backbone interact. energy: -0.001 local terms energy: -160.627001 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -591.194439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.194439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.467259 (E_RNA) where: Base-Base interactions energy: -437.394 where: short stacking energy: -168.803 Base-Backbone interact. energy: -0.003 local terms energy: -154.070133 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -583.573153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.573153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.925395 (E_RNA) where: Base-Base interactions energy: -424.132 where: short stacking energy: -165.599 Base-Backbone interact. energy: -0.002 local terms energy: -159.867289 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.352 (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: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -582.466218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.466218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.773416 (E_RNA) where: Base-Base interactions energy: -430.067 where: short stacking energy: -166.202 Base-Backbone interact. energy: -0.122 local terms energy: -152.584334 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -51.467 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: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -522.995369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.995369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.785179 (E_RNA) where: Base-Base interactions energy: -404.384 where: short stacking energy: -158.481 Base-Backbone interact. energy: -0.001 local terms energy: -150.710080 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 30.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -576.249002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.249002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.567662 (E_RNA) where: Base-Base interactions energy: -432.165 where: short stacking energy: -163.423 Base-Backbone interact. energy: -0.011 local terms energy: -144.391973 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -549.204537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.204537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.586859 (E_RNA) where: Base-Base interactions energy: -411.014 where: short stacking energy: -157.439 Base-Backbone interact. energy: -0.004 local terms energy: -138.913299 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -509.795283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.795283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.052857 (E_RNA) where: Base-Base interactions energy: -392.140 where: short stacking energy: -136.210 Base-Backbone interact. energy: -0.177 local terms energy: -117.735273 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -35.433 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: 6 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -498.093935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.093935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.722512 (E_RNA) where: Base-Base interactions energy: -377.468 where: short stacking energy: -138.357 Base-Backbone interact. energy: -0.369 local terms energy: -120.887651 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -41.471 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -605.374502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.374502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.675100 (E_RNA) where: Base-Base interactions energy: -449.830 where: short stacking energy: -179.585 Base-Backbone interact. energy: -0.003 local terms energy: -155.979186 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -589.609670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.609670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.691427 (E_RNA) where: Base-Base interactions energy: -431.197 where: short stacking energy: -165.951 Base-Backbone interact. energy: -0.241 local terms energy: -158.253905 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -51.058 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: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -597.772347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.772347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.087719 (E_RNA) where: Base-Base interactions energy: -434.582 where: short stacking energy: -162.136 Base-Backbone interact. energy: -0.018 local terms energy: -163.488241 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -49.518 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: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -586.477769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.477769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.810058 (E_RNA) where: Base-Base interactions energy: -438.030 where: short stacking energy: -170.163 Base-Backbone interact. energy: -0.001 local terms energy: -150.475630 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.697 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -581.089147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.089147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.273543 (E_RNA) where: Base-Base interactions energy: -410.363 where: short stacking energy: -158.472 Base-Backbone interact. energy: -0.002 local terms energy: -171.222791 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -570.725993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.725993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.878739 (E_RNA) where: Base-Base interactions energy: -427.264 where: short stacking energy: -161.779 Base-Backbone interact. energy: -0.030 local terms energy: -143.585256 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -518.382769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.382769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.486198 (E_RNA) where: Base-Base interactions energy: -388.215 where: short stacking energy: -151.457 Base-Backbone interact. energy: -0.000 local terms energy: -158.087201 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 27.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -514.339000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.339000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.927028 (E_RNA) where: Base-Base interactions energy: -382.154 where: short stacking energy: -142.000 Base-Backbone interact. energy: -0.207 local terms energy: -132.565312 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -546.793403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.793403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.071372 (E_RNA) where: Base-Base interactions energy: -410.863 where: short stacking energy: -152.872 Base-Backbone interact. energy: -0.009 local terms energy: -136.199058 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -493.523172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.523172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.636588 (E_RNA) where: Base-Base interactions energy: -367.294 where: short stacking energy: -135.736 Base-Backbone interact. energy: -0.988 local terms energy: -126.413955 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -41.225 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -597.541721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.541721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.558984 (E_RNA) where: Base-Base interactions energy: -436.266 where: short stacking energy: -166.970 Base-Backbone interact. energy: -0.298 local terms energy: -160.995345 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -607.634029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.634029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.697953 (E_RNA) where: Base-Base interactions energy: -436.607 where: short stacking energy: -169.463 Base-Backbone interact. energy: -0.041 local terms energy: -172.365439 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -53.022 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -594.914324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.914324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.273412 (E_RNA) where: Base-Base interactions energy: -435.592 where: short stacking energy: -164.680 Base-Backbone interact. energy: -0.004 local terms energy: -159.677651 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -50.427 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: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -593.173391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.173391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.466846 (E_RNA) where: Base-Base interactions energy: -429.884 where: short stacking energy: -166.138 Base-Backbone interact. energy: -0.001 local terms energy: -163.581562 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -50.759 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: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -584.269310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.269310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.879804 (E_RNA) where: Base-Base interactions energy: -426.809 where: short stacking energy: -164.904 Base-Backbone interact. energy: -0.000 local terms energy: -158.070607 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -50.294 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: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -575.598330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.598330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.014472 (E_RNA) where: Base-Base interactions energy: -423.367 where: short stacking energy: -160.130 Base-Backbone interact. energy: -0.003 local terms energy: -152.645180 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -534.198260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.198260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.622308 (E_RNA) where: Base-Base interactions energy: -399.151 where: short stacking energy: -160.037 Base-Backbone interact. energy: 0.474 local terms energy: -161.945533 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -33.765 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 26.424 (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: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -493.349304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.349304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.365411 (E_RNA) where: Base-Base interactions energy: -369.308 where: short stacking energy: -143.856 Base-Backbone interact. energy: -0.641 local terms energy: -126.416950 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -533.866554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.866554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.381626 (E_RNA) where: Base-Base interactions energy: -390.055 where: short stacking energy: -147.376 Base-Backbone interact. energy: -0.008 local terms energy: -144.318799 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -47.386 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: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -503.419318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.419318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.650424 (E_RNA) where: Base-Base interactions energy: -385.796 where: short stacking energy: -145.747 Base-Backbone interact. energy: 1.117 local terms energy: -119.971697 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 1.231 (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: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -606.887599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.887599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.958291 (E_RNA) where: Base-Base interactions energy: -442.447 where: short stacking energy: -168.380 Base-Backbone interact. energy: -0.122 local terms energy: -164.389324 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -49.620 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: 267 Temperature: 0.950000 Total energy: -600.989437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.989437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.208020 (E_RNA) where: Base-Base interactions energy: -435.254 where: short stacking energy: -166.332 Base-Backbone interact. energy: -0.001 local terms energy: -165.953127 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -48.894 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: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -605.301757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.301757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.511079 (E_RNA) where: Base-Base interactions energy: -444.397 where: short stacking energy: -170.384 Base-Backbone interact. energy: -0.001 local terms energy: -162.655537 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -593.826014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.826014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.236414 (E_RNA) where: Base-Base interactions energy: -435.379 where: short stacking energy: -166.181 Base-Backbone interact. energy: -0.003 local terms energy: -159.509552 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -580.305821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.305821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.524319 (E_RNA) where: Base-Base interactions energy: -423.132 where: short stacking energy: -160.415 Base-Backbone interact. energy: -0.003 local terms energy: -157.389244 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -520.578502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.578502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.001249 (E_RNA) where: Base-Base interactions energy: -400.077 where: short stacking energy: -153.153 Base-Backbone interact. energy: -0.007 local terms energy: -143.917736 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -44.079 Dist. restrs. and SS energy: 23.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -563.576085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.576085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.841642 (E_RNA) where: Base-Base interactions energy: -416.662 where: short stacking energy: -164.112 Base-Backbone interact. energy: -0.180 local terms energy: -146.999926 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -550.830500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.830500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.115262 (E_RNA) where: Base-Base interactions energy: -400.619 where: short stacking energy: -149.961 Base-Backbone interact. energy: -0.044 local terms energy: -150.452525 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -47.869 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: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -483.884489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.884489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.450500 (E_RNA) where: Base-Base interactions energy: -361.364 where: short stacking energy: -134.899 Base-Backbone interact. energy: 1.073 local terms energy: -126.491445 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -37.306 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -490.653568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.653568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.311759 (E_RNA) where: Base-Base interactions energy: -371.828 where: short stacking energy: -133.264 Base-Backbone interact. energy: 0.202 local terms energy: -119.685422 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -39.217 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -610.725306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.725306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.793055 (E_RNA) where: Base-Base interactions energy: -451.957 where: short stacking energy: -173.175 Base-Backbone interact. energy: -0.281 local terms energy: -158.554831 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -602.717079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.717079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.893068 (E_RNA) where: Base-Base interactions energy: -431.836 where: short stacking energy: -168.770 Base-Backbone interact. energy: -0.001 local terms energy: -171.056874 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -593.849620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.849620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.246744 (E_RNA) where: Base-Base interactions energy: -432.097 where: short stacking energy: -166.200 Base-Backbone interact. energy: -0.002 local terms energy: -162.677302 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.397 (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: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -596.570149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.570149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.856021 (E_RNA) where: Base-Base interactions energy: -436.381 where: short stacking energy: -170.740 Base-Backbone interact. energy: -0.042 local terms energy: -160.432961 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -50.956 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: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -581.816679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.816679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.032623 (E_RNA) where: Base-Base interactions energy: -422.659 where: short stacking energy: -159.827 Base-Backbone interact. energy: -0.001 local terms energy: -159.372672 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -518.258919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.258919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.685946 (E_RNA) where: Base-Base interactions energy: -400.539 where: short stacking energy: -158.456 Base-Backbone interact. energy: -0.000 local terms energy: -147.722404 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 26.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.576 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -553.956360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.956360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.495012 (E_RNA) where: Base-Base interactions energy: -411.182 where: short stacking energy: -158.170 Base-Backbone interact. energy: -0.017 local terms energy: -143.296324 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -44.045 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -551.186999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.186999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.793085 (E_RNA) where: Base-Base interactions energy: -402.649 where: short stacking energy: -156.327 Base-Backbone interact. energy: -0.031 local terms energy: -149.113167 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -524.830451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.830451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.202942 (E_RNA) where: Base-Base interactions energy: -399.820 where: short stacking energy: -151.764 Base-Backbone interact. energy: -0.343 local terms energy: -125.040465 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -488.687970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.687970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.276627 (E_RNA) where: Base-Base interactions energy: -372.069 where: short stacking energy: -140.658 Base-Backbone interact. energy: -0.200 local terms energy: -119.143641 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -39.479 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -606.667217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.667217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.024661 (E_RNA) where: Base-Base interactions energy: -443.255 where: short stacking energy: -169.350 Base-Backbone interact. energy: -0.023 local terms energy: -163.747040 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -598.275156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.275156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.358663 (E_RNA) where: Base-Base interactions energy: -432.879 where: short stacking energy: -165.719 Base-Backbone interact. energy: -0.004 local terms energy: -165.476289 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -595.945967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.945967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.030986 (E_RNA) where: Base-Base interactions energy: -437.162 where: short stacking energy: -169.678 Base-Backbone interact. energy: -0.240 local terms energy: -158.628790 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -592.160528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.160528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.459289 (E_RNA) where: Base-Base interactions energy: -428.635 where: short stacking energy: -160.823 Base-Backbone interact. energy: -0.157 local terms energy: -163.667214 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -581.234203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.234203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.354060 (E_RNA) where: Base-Base interactions energy: -427.901 where: short stacking energy: -167.684 Base-Backbone interact. energy: -0.289 local terms energy: -154.087275 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -559.301695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.301695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.654507 (E_RNA) where: Base-Base interactions energy: -406.664 where: short stacking energy: -150.854 Base-Backbone interact. energy: -0.002 local terms energy: -152.988423 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -47.993 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: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -520.613352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.613352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.725911 (E_RNA) where: Base-Base interactions energy: -398.768 where: short stacking energy: -155.083 Base-Backbone interact. energy: -0.046 local terms energy: -145.911474 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -44.981 Dist. restrs. and SS energy: 24.113 (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: 269 Temperature: 1.250000 Total energy: -555.947898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.947898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.273967 (E_RNA) where: Base-Base interactions energy: -409.321 where: short stacking energy: -160.463 Base-Backbone interact. energy: -0.002 local terms energy: -146.951212 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -503.108557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.108557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.741444 (E_RNA) where: Base-Base interactions energy: -367.691 where: short stacking energy: -130.801 Base-Backbone interact. energy: 0.138 local terms energy: -137.188836 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -469.664561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.664561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.994673 (E_RNA) where: Base-Base interactions energy: -355.770 where: short stacking energy: -133.440 Base-Backbone interact. energy: -0.021 local terms energy: -121.274317 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 6.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -613.739327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.739327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.092803 (E_RNA) where: Base-Base interactions energy: -448.120 where: short stacking energy: -176.252 Base-Backbone interact. energy: -0.001 local terms energy: -166.007093 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -606.595833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.595833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.794120 (E_RNA) where: Base-Base interactions energy: -441.367 where: short stacking energy: -175.149 Base-Backbone interact. energy: -0.042 local terms energy: -165.384774 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -590.117537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.117537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.228203 (E_RNA) where: Base-Base interactions energy: -434.451 where: short stacking energy: -167.627 Base-Backbone interact. energy: -0.001 local terms energy: -157.668287 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.892 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -587.816447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.816447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.931222 (E_RNA) where: Base-Base interactions energy: -435.705 where: short stacking energy: -167.319 Base-Backbone interact. energy: -0.279 local terms energy: -151.947541 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -581.896499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.896499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.453606 (E_RNA) where: Base-Base interactions energy: -431.653 where: short stacking energy: -166.596 Base-Backbone interact. energy: -0.001 local terms energy: -150.799706 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -569.549623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.549623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.943685 (E_RNA) where: Base-Base interactions energy: -431.126 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.002 local terms energy: -138.875408 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -562.592047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.592047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.985244 (E_RNA) where: Base-Base interactions energy: -411.179 where: short stacking energy: -159.978 Base-Backbone interact. energy: -0.006 local terms energy: -151.800374 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -508.659425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.659425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.910311 (E_RNA) where: Base-Base interactions energy: -399.238 where: short stacking energy: -161.085 Base-Backbone interact. energy: -0.004 local terms energy: -130.668887 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -46.395 Dist. restrs. and SS energy: 21.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -502.310260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.310260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.666837 (E_RNA) where: Base-Base interactions energy: -374.890 where: short stacking energy: -140.783 Base-Backbone interact. energy: 2.302 local terms energy: -131.078845 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -39.615 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -431.676191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.676191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.962147 (E_RNA) where: Base-Base interactions energy: -314.403 where: short stacking energy: -111.532 Base-Backbone interact. energy: -1.154 local terms energy: -123.812720 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -34.481 Dist. restrs. and SS energy: 7.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -617.521875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.521875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.000087 (E_RNA) where: Base-Base interactions energy: -446.657 where: short stacking energy: -173.146 Base-Backbone interact. energy: -0.164 local terms energy: -172.429532 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -601.989026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.989026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.162357 (E_RNA) where: Base-Base interactions energy: -448.496 where: short stacking energy: -172.456 Base-Backbone interact. energy: -0.331 local terms energy: -153.335609 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -591.004960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.004960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.303152 (E_RNA) where: Base-Base interactions energy: -436.605 where: short stacking energy: -168.980 Base-Backbone interact. energy: -0.043 local terms energy: -157.106357 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.452 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -588.103849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.103849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.197693 (E_RNA) where: Base-Base interactions energy: -435.499 where: short stacking energy: -168.836 Base-Backbone interact. energy: -0.002 local terms energy: -152.696564 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -587.626609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.626609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.706417 (E_RNA) where: Base-Base interactions energy: -424.160 where: short stacking energy: -166.858 Base-Backbone interact. energy: -0.002 local terms energy: -163.544012 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -572.056610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.056610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.320168 (E_RNA) where: Base-Base interactions energy: -432.682 where: short stacking energy: -168.270 Base-Backbone interact. energy: -0.002 local terms energy: -139.635476 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -49.202 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: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -555.952630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.952630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.223197 (E_RNA) where: Base-Base interactions energy: -413.950 where: short stacking energy: -159.926 Base-Backbone interact. energy: -0.002 local terms energy: -142.271500 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -48.834 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: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -510.949351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.949351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.940935 (E_RNA) where: Base-Base interactions energy: -384.312 where: short stacking energy: -145.250 Base-Backbone interact. energy: 2.311 local terms energy: -130.117120 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 0.992 (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: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -512.435604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.435604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.055357 (E_RNA) where: Base-Base interactions energy: -397.029 where: short stacking energy: -151.670 Base-Backbone interact. energy: -0.002 local terms energy: -136.023849 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 20.620 (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: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -473.387176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.387176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.606303 (E_RNA) where: Base-Base interactions energy: -361.953 where: short stacking energy: -150.875 Base-Backbone interact. energy: -0.243 local terms energy: -124.952475 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -40.871 Dist. restrs. and SS energy: 13.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -602.446492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.446492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.509774 (E_RNA) where: Base-Base interactions energy: -444.881 where: short stacking energy: -171.084 Base-Backbone interact. energy: -0.166 local terms energy: -157.463024 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -50.983 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: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -592.773849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.773849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.049981 (E_RNA) where: Base-Base interactions energy: -426.490 where: short stacking energy: -164.614 Base-Backbone interact. energy: -0.123 local terms energy: -166.437174 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -48.528 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: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -600.151303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.151303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.346054 (E_RNA) where: Base-Base interactions energy: -436.086 where: short stacking energy: -170.595 Base-Backbone interact. energy: -0.042 local terms energy: -164.218020 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -49.628 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: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -585.835109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.835109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.264588 (E_RNA) where: Base-Base interactions energy: -430.440 where: short stacking energy: -164.958 Base-Backbone interact. energy: -0.013 local terms energy: -156.376687 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -575.425304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.425304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.861573 (E_RNA) where: Base-Base interactions energy: -427.074 where: short stacking energy: -163.867 Base-Backbone interact. energy: -0.218 local terms energy: -148.570009 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -47.026 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: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -566.524045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.524045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.605043 (E_RNA) where: Base-Base interactions energy: -422.292 where: short stacking energy: -159.689 Base-Backbone interact. energy: -0.004 local terms energy: -144.309113 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -526.419279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.419279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.175128 (E_RNA) where: Base-Base interactions energy: -387.552 where: short stacking energy: -147.532 Base-Backbone interact. energy: 1.017 local terms energy: -140.640625 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -551.517685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.517685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.140207 (E_RNA) where: Base-Base interactions energy: -405.509 where: short stacking energy: -152.894 Base-Backbone interact. energy: -0.164 local terms energy: -146.468033 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -510.012541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.012541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.556264 (E_RNA) where: Base-Base interactions energy: -384.637 where: short stacking energy: -148.177 Base-Backbone interact. energy: -0.561 local terms energy: -130.358152 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -44.315 Dist. restrs. and SS energy: 5.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -497.682385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.682385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.558509 (E_RNA) where: Base-Base interactions energy: -376.400 where: short stacking energy: -146.211 Base-Backbone interact. energy: -0.295 local terms energy: -140.862732 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 19.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -599.669843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.669843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.372923 (E_RNA) where: Base-Base interactions energy: -438.569 where: short stacking energy: -166.917 Base-Backbone interact. energy: -0.005 local terms energy: -163.564482 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -33.812 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.766 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -607.819326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.819326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.131972 (E_RNA) where: Base-Base interactions energy: -444.833 where: short stacking energy: -173.365 Base-Backbone interact. energy: -0.198 local terms energy: -163.101347 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -593.586597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.586597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.735129 (E_RNA) where: Base-Base interactions energy: -440.704 where: short stacking energy: -171.290 Base-Backbone interact. energy: -0.004 local terms energy: -153.473642 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -593.303721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.303721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.537765 (E_RNA) where: Base-Base interactions energy: -433.502 where: short stacking energy: -166.479 Base-Backbone interact. energy: -0.002 local terms energy: -160.525623 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -579.291570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.291570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.453626 (E_RNA) where: Base-Base interactions energy: -424.023 where: short stacking energy: -164.151 Base-Backbone interact. energy: 0.002 local terms energy: -155.432493 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -555.296878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.296878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.012252 (E_RNA) where: Base-Base interactions energy: -406.568 where: short stacking energy: -145.135 Base-Backbone interact. energy: -0.069 local terms energy: -149.376130 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -47.108 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: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -528.084305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.084305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.603267 (E_RNA) where: Base-Base interactions energy: -388.718 where: short stacking energy: -139.251 Base-Backbone interact. energy: 0.475 local terms energy: -140.360390 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -572.005308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.005308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.389796 (E_RNA) where: Base-Base interactions energy: -417.395 where: short stacking energy: -157.010 Base-Backbone interact. energy: -0.009 local terms energy: -154.984925 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -574.765780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.765780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.954647 (E_RNA) where: Base-Base interactions energy: -427.700 where: short stacking energy: -166.551 Base-Backbone interact. energy: -0.001 local terms energy: -147.253711 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -481.256750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.256750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.213843 (E_RNA) where: Base-Base interactions energy: -373.478 where: short stacking energy: -140.950 Base-Backbone interact. energy: -0.079 local terms energy: -124.656514 where: bonds (distance) C4'-P energy: -10.660 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -43.974 Dist. restrs. and SS energy: 16.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -615.205456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.205456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.338913 (E_RNA) where: Base-Base interactions energy: -444.600 where: short stacking energy: -173.711 Base-Backbone interact. energy: -0.280 local terms energy: -170.459528 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -592.449348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.449348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.772005 (E_RNA) where: Base-Base interactions energy: -431.548 where: short stacking energy: -167.875 Base-Backbone interact. energy: -0.002 local terms energy: -161.293038 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -598.418443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.418443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.753785 (E_RNA) where: Base-Base interactions energy: -435.044 where: short stacking energy: -167.505 Base-Backbone interact. energy: -0.006 local terms energy: -163.878481 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -52.123 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -592.458822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.458822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.740771 (E_RNA) where: Base-Base interactions energy: -432.255 where: short stacking energy: -167.865 Base-Backbone interact. energy: -0.042 local terms energy: -160.443547 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -49.774 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: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -572.507108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.507108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.603847 (E_RNA) where: Base-Base interactions energy: -427.795 where: short stacking energy: -160.830 Base-Backbone interact. energy: -0.579 local terms energy: -144.229418 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -47.934 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: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -568.727030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.727030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.047884 (E_RNA) where: Base-Base interactions energy: -414.305 where: short stacking energy: -157.301 Base-Backbone interact. energy: -0.370 local terms energy: -154.372831 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -568.823074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.823074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.099690 (E_RNA) where: Base-Base interactions energy: -423.649 where: short stacking energy: -161.199 Base-Backbone interact. energy: -0.004 local terms energy: -145.446745 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -48.020 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: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -512.312292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.312292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.636450 (E_RNA) where: Base-Base interactions energy: -381.752 where: short stacking energy: -145.124 Base-Backbone interact. energy: -1.342 local terms energy: -132.542533 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -558.267654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.267654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.829495 (E_RNA) where: Base-Base interactions energy: -408.246 where: short stacking energy: -157.573 Base-Backbone interact. energy: -0.001 local terms energy: -150.582959 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -484.027739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.027739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.196311 (E_RNA) where: Base-Base interactions energy: -372.586 where: short stacking energy: -143.187 Base-Backbone interact. energy: 1.427 local terms energy: -132.037260 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: 19.169 (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: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -613.810497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.810497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.067190 (E_RNA) where: Base-Base interactions energy: -447.630 where: short stacking energy: -175.943 Base-Backbone interact. energy: -0.001 local terms energy: -166.436661 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -52.330 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: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -601.744285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.744285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.862975 (E_RNA) where: Base-Base interactions energy: -442.689 where: short stacking energy: -168.755 Base-Backbone interact. energy: -0.004 local terms energy: -159.170481 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -49.288 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: 275 Temperature: 1.000000 Total energy: -596.964111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.964111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.243895 (E_RNA) where: Base-Base interactions energy: -438.904 where: short stacking energy: -170.153 Base-Backbone interact. energy: -0.041 local terms energy: -159.517420 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -575.703783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.703783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.894863 (E_RNA) where: Base-Base interactions energy: -423.522 where: short stacking energy: -160.099 Base-Backbone interact. energy: -0.003 local terms energy: -152.370219 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -580.186827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.186827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.322826 (E_RNA) where: Base-Base interactions energy: -433.632 where: short stacking energy: -160.580 Base-Backbone interact. energy: -0.000 local terms energy: -147.739555 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -576.994558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.994558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.361198 (E_RNA) where: Base-Base interactions energy: -429.120 where: short stacking energy: -165.018 Base-Backbone interact. energy: -0.046 local terms energy: -148.195305 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -556.028294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.028294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.110709 (E_RNA) where: Base-Base interactions energy: -418.874 where: short stacking energy: -155.408 Base-Backbone interact. energy: -0.027 local terms energy: -137.208907 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -566.595803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.595803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.078932 (E_RNA) where: Base-Base interactions energy: -417.736 where: short stacking energy: -160.702 Base-Backbone interact. energy: -0.001 local terms energy: -149.342090 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -49.994 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: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -493.190080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.190080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.901999 (E_RNA) where: Base-Base interactions energy: -382.929 where: short stacking energy: -142.330 Base-Backbone interact. energy: 0.215 local terms energy: -111.188061 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -482.187601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.187601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.448887 (E_RNA) where: Base-Base interactions energy: -379.299 where: short stacking energy: -143.703 Base-Backbone interact. energy: -0.025 local terms energy: -118.125049 where: bonds (distance) C4'-P energy: -12.469 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -44.160 Dist. restrs. and SS energy: 15.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -604.334681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.334681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.967895 (E_RNA) where: Base-Base interactions energy: -444.340 where: short stacking energy: -169.985 Base-Backbone interact. energy: -0.001 local terms energy: -160.626749 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -49.691 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: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -598.167431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.167431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.501832 (E_RNA) where: Base-Base interactions energy: -435.137 where: short stacking energy: -163.741 Base-Backbone interact. energy: -0.001 local terms energy: -163.363879 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -596.319952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.319952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.649427 (E_RNA) where: Base-Base interactions energy: -429.522 where: short stacking energy: -166.152 Base-Backbone interact. energy: -0.042 local terms energy: -167.557582 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -595.904077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.904077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.243336 (E_RNA) where: Base-Base interactions energy: -445.571 where: short stacking energy: -173.503 Base-Backbone interact. energy: -0.001 local terms energy: -150.671377 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -581.973707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.973707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.280090 (E_RNA) where: Base-Base interactions energy: -432.102 where: short stacking energy: -171.019 Base-Backbone interact. energy: -0.123 local terms energy: -150.055115 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -582.762182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.762182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.103281 (E_RNA) where: Base-Base interactions energy: -429.197 where: short stacking energy: -167.866 Base-Backbone interact. energy: -0.003 local terms energy: -153.903328 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -49.164 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: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -575.565563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.565563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.734510 (E_RNA) where: Base-Base interactions energy: -430.681 where: short stacking energy: -164.519 Base-Backbone interact. energy: -0.001 local terms energy: -145.052718 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -45.630 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: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -544.886925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.886925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.470542 (E_RNA) where: Base-Base interactions energy: -398.084 where: short stacking energy: -152.976 Base-Backbone interact. energy: -0.058 local terms energy: -147.329109 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -45.566 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -486.339922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.339922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.139268 (E_RNA) where: Base-Base interactions energy: -384.743 where: short stacking energy: -147.516 Base-Backbone interact. energy: -0.039 local terms energy: -128.357263 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -43.885 Dist. restrs. and SS energy: 26.799 (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: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -495.033131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.033131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.774293 (E_RNA) where: Base-Base interactions energy: -367.210 where: short stacking energy: -133.823 Base-Backbone interact. energy: -0.752 local terms energy: -128.813002 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 1.741 (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: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -609.119455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.119455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.220134 (E_RNA) where: Base-Base interactions energy: -447.887 where: short stacking energy: -171.597 Base-Backbone interact. energy: -0.000 local terms energy: -161.601757 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -605.014661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.014661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.217355 (E_RNA) where: Base-Base interactions energy: -442.256 where: short stacking energy: -170.903 Base-Backbone interact. energy: -0.007 local terms energy: -162.953950 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -593.181366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.181366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.192397 (E_RNA) where: Base-Base interactions energy: -433.643 where: short stacking energy: -164.985 Base-Backbone interact. energy: -0.001 local terms energy: -159.548227 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -591.759708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.759708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.003424 (E_RNA) where: Base-Base interactions energy: -433.524 where: short stacking energy: -166.933 Base-Backbone interact. energy: -0.002 local terms energy: -158.477649 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -587.397428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.397428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.154893 (E_RNA) where: Base-Base interactions energy: -427.673 where: short stacking energy: -169.842 Base-Backbone interact. energy: -0.212 local terms energy: -162.688276 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.418 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -580.690704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.690704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.943621 (E_RNA) where: Base-Base interactions energy: -419.277 where: short stacking energy: -158.660 Base-Backbone interact. energy: -0.001 local terms energy: -161.665736 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -47.141 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: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -576.204731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.204731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.048177 (E_RNA) where: Base-Base interactions energy: -419.670 where: short stacking energy: -166.968 Base-Backbone interact. energy: -0.001 local terms energy: -157.377890 where: bonds (distance) C4'-P energy: -31.986 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -47.818 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: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -561.039151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.039151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.897723 (E_RNA) where: Base-Base interactions energy: -414.321 where: short stacking energy: -157.789 Base-Backbone interact. energy: -0.142 local terms energy: -147.434595 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -494.401390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.401390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.047689 (E_RNA) where: Base-Base interactions energy: -373.386 where: short stacking energy: -145.279 Base-Backbone interact. energy: -0.261 local terms energy: -147.843230 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: 26.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -492.060487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.060487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.400181 (E_RNA) where: Base-Base interactions energy: -372.888 where: short stacking energy: -141.401 Base-Backbone interact. energy: -0.674 local terms energy: -120.837553 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -40.288 Dist. restrs. and SS energy: 2.340 (S_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: 278 Temperature: 0.900000 Total energy: -609.317364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.317364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.332478 (E_RNA) where: Base-Base interactions energy: -449.176 where: short stacking energy: -172.552 Base-Backbone interact. energy: -0.002 local terms energy: -161.038988 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -600.239781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.239781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.530681 (E_RNA) where: Base-Base interactions energy: -446.399 where: short stacking energy: -173.484 Base-Backbone interact. energy: -0.001 local terms energy: -154.724937 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -599.898419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.898419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.001436 (E_RNA) where: Base-Base interactions energy: -436.362 where: short stacking energy: -167.525 Base-Backbone interact. energy: -0.002 local terms energy: -163.638321 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -588.867329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.867329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.705119 (E_RNA) where: Base-Base interactions energy: -436.467 where: short stacking energy: -168.123 Base-Backbone interact. energy: -0.239 local terms energy: -152.999413 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -580.467715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.467715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.743940 (E_RNA) where: Base-Base interactions energy: -418.711 where: short stacking energy: -159.825 Base-Backbone interact. energy: -0.000 local terms energy: -162.032627 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -48.860 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: 278 Temperature: 1.150000 Total energy: -578.474421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.474421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.974193 (E_RNA) where: Base-Base interactions energy: -435.416 where: short stacking energy: -168.286 Base-Backbone interact. energy: -0.006 local terms energy: -143.996468 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -579.327752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.327752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.558524 (E_RNA) where: Base-Base interactions energy: -435.778 where: short stacking energy: -170.473 Base-Backbone interact. energy: -0.000 local terms energy: -144.170012 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -52.482 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -565.805780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.805780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.991725 (E_RNA) where: Base-Base interactions energy: -430.971 where: short stacking energy: -164.561 Base-Backbone interact. energy: -0.014 local terms energy: -135.655090 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -45.710 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -493.439765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.439765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.899606 (E_RNA) where: Base-Base interactions energy: -358.027 where: short stacking energy: -134.813 Base-Backbone interact. energy: -0.364 local terms energy: -137.508351 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -484.102530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.102530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.404833 (E_RNA) where: Base-Base interactions energy: -378.063 where: short stacking energy: -145.689 Base-Backbone interact. energy: -0.061 local terms energy: -137.280738 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -46.638 Dist. restrs. and SS energy: 31.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -607.981063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.981063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.408800 (E_RNA) where: Base-Base interactions energy: -445.518 where: short stacking energy: -172.198 Base-Backbone interact. energy: -0.001 local terms energy: -162.889289 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -52.046 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: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -597.119208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.119208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.436848 (E_RNA) where: Base-Base interactions energy: -439.270 where: short stacking energy: -171.128 Base-Backbone interact. energy: -0.001 local terms energy: -158.166523 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -49.042 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: 279 Temperature: 1.000000 Total energy: -606.095463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.095463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.665414 (E_RNA) where: Base-Base interactions energy: -441.783 where: short stacking energy: -171.788 Base-Backbone interact. energy: -0.000 local terms energy: -165.583490 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -591.418388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.418388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.902762 (E_RNA) where: Base-Base interactions energy: -441.267 where: short stacking energy: -169.496 Base-Backbone interact. energy: -0.004 local terms energy: -150.631653 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -47.996 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: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -579.108140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.108140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.453406 (E_RNA) where: Base-Base interactions energy: -424.124 where: short stacking energy: -163.276 Base-Backbone interact. energy: -0.001 local terms energy: -155.328289 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -49.865 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: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -585.738258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.738258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.907976 (E_RNA) where: Base-Base interactions energy: -434.297 where: short stacking energy: -173.159 Base-Backbone interact. energy: -0.001 local terms energy: -151.610019 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -48.927 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: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -566.900200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.900200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.941320 (E_RNA) where: Base-Base interactions energy: -420.248 where: short stacking energy: -160.579 Base-Backbone interact. energy: -0.258 local terms energy: -146.435972 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -552.915616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.915616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.249273 (E_RNA) where: Base-Base interactions energy: -414.119 where: short stacking energy: -158.883 Base-Backbone interact. energy: -0.047 local terms energy: -139.083883 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -44.656 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: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -477.684281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.684281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.776082 (E_RNA) where: Base-Base interactions energy: -357.699 where: short stacking energy: -137.955 Base-Backbone interact. energy: 1.070 local terms energy: -126.147111 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -36.524 Dist. restrs. and SS energy: 5.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -480.353949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.353949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.875685 (E_RNA) where: Base-Base interactions energy: -377.468 where: short stacking energy: -144.904 Base-Backbone interact. energy: 0.364 local terms energy: -129.771838 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 26.522 (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: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -610.656057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.656057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.937145 (E_RNA) where: Base-Base interactions energy: -449.430 where: short stacking energy: -177.145 Base-Backbone interact. energy: -0.001 local terms energy: -161.505762 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -601.949665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.949665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.088921 (E_RNA) where: Base-Base interactions energy: -442.358 where: short stacking energy: -171.960 Base-Backbone interact. energy: -0.002 local terms energy: -159.729315 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -48.720 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: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -596.621417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.621417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.808101 (E_RNA) where: Base-Base interactions energy: -435.073 where: short stacking energy: -168.394 Base-Backbone interact. energy: -0.087 local terms energy: -161.647816 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -595.797656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.797656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.426287 (E_RNA) where: Base-Base interactions energy: -428.264 where: short stacking energy: -166.408 Base-Backbone interact. energy: -0.000 local terms energy: -168.161756 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -50.592 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: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -583.346213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.346213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.453997 (E_RNA) where: Base-Base interactions energy: -434.467 where: short stacking energy: -167.427 Base-Backbone interact. energy: -0.011 local terms energy: -148.975872 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -592.875004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.875004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.262190 (E_RNA) where: Base-Base interactions energy: -436.451 where: short stacking energy: -167.255 Base-Backbone interact. energy: -0.022 local terms energy: -156.789248 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -47.472 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: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -560.215038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.215038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.693539 (E_RNA) where: Base-Base interactions energy: -416.582 where: short stacking energy: -159.428 Base-Backbone interact. energy: -0.002 local terms energy: -144.109382 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -559.390963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.390963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.511877 (E_RNA) where: Base-Base interactions energy: -427.252 where: short stacking energy: -166.335 Base-Backbone interact. energy: -0.010 local terms energy: -133.212942 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -496.553111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.553111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.793587 (E_RNA) where: Base-Base interactions energy: -378.029 where: short stacking energy: -146.684 Base-Backbone interact. energy: -0.156 local terms energy: -140.607860 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 22.240 (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: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -485.588453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.588453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.359913 (E_RNA) where: Base-Base interactions energy: -366.921 where: short stacking energy: -141.005 Base-Backbone interact. energy: 1.642 local terms energy: -121.084387 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -12.556 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -608.667156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.667156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.787747 (E_RNA) where: Base-Base interactions energy: -446.349 where: short stacking energy: -175.058 Base-Backbone interact. energy: -0.000 local terms energy: -162.438679 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -594.999053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.999053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.373780 (E_RNA) where: Base-Base interactions energy: -438.498 where: short stacking energy: -172.187 Base-Backbone interact. energy: -0.001 local terms energy: -156.875300 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -593.081013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.081013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.286952 (E_RNA) where: Base-Base interactions energy: -435.813 where: short stacking energy: -167.680 Base-Backbone interact. energy: -0.041 local terms energy: -158.867887 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -594.631331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.631331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.996260 (E_RNA) where: Base-Base interactions energy: -443.591 where: short stacking energy: -172.085 Base-Backbone interact. energy: -0.001 local terms energy: -151.404787 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -47.313 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -592.444774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.444774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.838011 (E_RNA) where: Base-Base interactions energy: -440.720 where: short stacking energy: -171.950 Base-Backbone interact. energy: -0.575 local terms energy: -152.313158 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -566.703328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.703328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.767207 (E_RNA) where: Base-Base interactions energy: -423.664 where: short stacking energy: -160.777 Base-Backbone interact. energy: 0.266 local terms energy: -143.368756 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -571.889844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.889844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.000430 (E_RNA) where: Base-Base interactions energy: -424.682 where: short stacking energy: -165.829 Base-Backbone interact. energy: -0.000 local terms energy: -147.318093 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -47.452 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: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -555.875318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.875318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.079031 (E_RNA) where: Base-Base interactions energy: -414.421 where: short stacking energy: -161.167 Base-Backbone interact. energy: -0.006 local terms energy: -141.652511 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -47.343 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: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -510.697410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.697410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.053208 (E_RNA) where: Base-Base interactions energy: -393.085 where: short stacking energy: -145.932 Base-Backbone interact. energy: -0.285 local terms energy: -145.683527 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -44.694 Dist. restrs. and SS energy: 28.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -493.462581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.462581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.554760 (E_RNA) where: Base-Base interactions energy: -367.418 where: short stacking energy: -134.613 Base-Backbone interact. energy: -0.187 local terms energy: -126.949720 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -598.681161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.681161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.839426 (E_RNA) where: Base-Base interactions energy: -435.744 where: short stacking energy: -168.416 Base-Backbone interact. energy: -0.363 local terms energy: -163.920888 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -601.997139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.997139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.151280 (E_RNA) where: Base-Base interactions energy: -439.884 where: short stacking energy: -172.989 Base-Backbone interact. energy: -0.123 local terms energy: -162.144906 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -49.815 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: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -593.719474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.719474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.908221 (E_RNA) where: Base-Base interactions energy: -443.392 where: short stacking energy: -171.354 Base-Backbone interact. energy: -0.001 local terms energy: -151.297139 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -597.985215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.985215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.467348 (E_RNA) where: Base-Base interactions energy: -438.485 where: short stacking energy: -173.164 Base-Backbone interact. energy: -0.156 local terms energy: -159.826278 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -50.512 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: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -583.956052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.956052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.566654 (E_RNA) where: Base-Base interactions energy: -422.092 where: short stacking energy: -160.642 Base-Backbone interact. energy: -0.211 local terms energy: -162.603805 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -567.158767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.158767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.217774 (E_RNA) where: Base-Base interactions energy: -425.617 where: short stacking energy: -160.060 Base-Backbone interact. energy: -0.001 local terms energy: -141.600419 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -47.980 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: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -574.760138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.760138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.139998 (E_RNA) where: Base-Base interactions energy: -426.394 where: short stacking energy: -163.958 Base-Backbone interact. energy: -0.000 local terms energy: -148.745585 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -50.265 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: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -576.547256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.547256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.657272 (E_RNA) where: Base-Base interactions energy: -428.365 where: short stacking energy: -162.262 Base-Backbone interact. energy: -0.001 local terms energy: -149.792322 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -36.577 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.501 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -478.565355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.565355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.475437 (E_RNA) where: Base-Base interactions energy: -363.268 where: short stacking energy: -137.510 Base-Backbone interact. energy: -0.590 local terms energy: -123.780311 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 6.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.163 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -463.706973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.706973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.198731 (E_RNA) where: Base-Base interactions energy: -358.825 where: short stacking energy: -145.116 Base-Backbone interact. energy: -0.005 local terms energy: -133.517221 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -43.378 Dist. restrs. and SS energy: 27.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -606.994701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.994701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.303431 (E_RNA) where: Base-Base interactions energy: -436.152 where: short stacking energy: -168.229 Base-Backbone interact. energy: -0.471 local terms energy: -170.976645 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -600.889346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.889346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.116804 (E_RNA) where: Base-Base interactions energy: -436.362 where: short stacking energy: -169.886 Base-Backbone interact. energy: -0.009 local terms energy: -165.002224 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -598.062232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.062232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.516938 (E_RNA) where: Base-Base interactions energy: -434.820 where: short stacking energy: -166.384 Base-Backbone interact. energy: -0.030 local terms energy: -163.667230 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -589.272538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.272538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.663201 (E_RNA) where: Base-Base interactions energy: -430.510 where: short stacking energy: -167.428 Base-Backbone interact. energy: -0.007 local terms energy: -159.146276 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -51.732 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: 283 Temperature: 1.100000 Total energy: -583.826656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.826656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.331105 (E_RNA) where: Base-Base interactions energy: -430.753 where: short stacking energy: -164.801 Base-Backbone interact. energy: -0.003 local terms energy: -153.575175 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -567.811053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.811053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.488986 (E_RNA) where: Base-Base interactions energy: -419.768 where: short stacking energy: -165.642 Base-Backbone interact. energy: -0.003 local terms energy: -148.935761 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -558.511290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.511290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.704222 (E_RNA) where: Base-Base interactions energy: -408.907 where: short stacking energy: -156.930 Base-Backbone interact. energy: -0.004 local terms energy: -149.903769 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -571.222553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.222553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.462720 (E_RNA) where: Base-Base interactions energy: -418.337 where: short stacking energy: -158.449 Base-Backbone interact. energy: -0.005 local terms energy: -153.121013 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -49.708 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: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -507.581515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.581515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.013249 (E_RNA) where: Base-Base interactions energy: -365.223 where: short stacking energy: -138.744 Base-Backbone interact. energy: -1.853 local terms energy: -142.936975 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 2.432 (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: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -472.705271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.705271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.858717 (E_RNA) where: Base-Base interactions energy: -372.617 where: short stacking energy: -147.666 Base-Backbone interact. energy: 0.351 local terms energy: -129.799450 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -43.464 Dist. restrs. and SS energy: 26.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.206 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -613.974105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.974105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.181389 (E_RNA) where: Base-Base interactions energy: -453.770 where: short stacking energy: -176.767 Base-Backbone interact. energy: -0.296 local terms energy: -160.115873 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -52.174 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -601.854095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.854095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.950352 (E_RNA) where: Base-Base interactions energy: -446.088 where: short stacking energy: -171.176 Base-Backbone interact. energy: -0.001 local terms energy: -156.929951 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -597.374754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.374754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.415811 (E_RNA) where: Base-Base interactions energy: -437.920 where: short stacking energy: -167.844 Base-Backbone interact. energy: -0.158 local terms energy: -159.337316 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -595.321469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.321469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.464572 (E_RNA) where: Base-Base interactions energy: -442.693 where: short stacking energy: -175.453 Base-Backbone interact. energy: -0.001 local terms energy: -152.770923 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -48.061 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: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -591.467780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.467780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.700549 (E_RNA) where: Base-Base interactions energy: -438.750 where: short stacking energy: -168.264 Base-Backbone interact. energy: -0.000 local terms energy: -152.950273 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -572.181476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.181476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.426502 (E_RNA) where: Base-Base interactions energy: -427.460 where: short stacking energy: -165.723 Base-Backbone interact. energy: -0.001 local terms energy: -144.965223 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -48.105 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: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -573.197860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.197860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.464529 (E_RNA) where: Base-Base interactions energy: -426.558 where: short stacking energy: -163.774 Base-Backbone interact. energy: -0.002 local terms energy: -146.904589 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -546.174787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.174787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.810953 (E_RNA) where: Base-Base interactions energy: -401.078 where: short stacking energy: -147.805 Base-Backbone interact. energy: -0.012 local terms energy: -145.721299 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -45.376 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: 9, replica: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -522.855445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.855445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.503118 (E_RNA) where: Base-Base interactions energy: -386.516 where: short stacking energy: -141.138 Base-Backbone interact. energy: -1.331 local terms energy: -136.142056 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -479.250373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.250373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.631983 (E_RNA) where: Base-Base interactions energy: -370.994 where: short stacking energy: -145.411 Base-Backbone interact. energy: -0.032 local terms energy: -139.641098 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -45.794 Dist. restrs. and SS energy: 31.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -608.393575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.393575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.447015 (E_RNA) where: Base-Base interactions energy: -440.628 where: short stacking energy: -172.076 Base-Backbone interact. energy: -0.001 local terms energy: -167.818291 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -50.252 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: 285 Temperature: 0.950000 Total energy: -600.804567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.804567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.896665 (E_RNA) where: Base-Base interactions energy: -439.075 where: short stacking energy: -169.783 Base-Backbone interact. energy: -0.006 local terms energy: -161.816205 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -50.517 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: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -596.834628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.834628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.100206 (E_RNA) where: Base-Base interactions energy: -432.785 where: short stacking energy: -168.417 Base-Backbone interact. energy: -0.001 local terms energy: -164.575769 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -591.676150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.676150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.979200 (E_RNA) where: Base-Base interactions energy: -436.475 where: short stacking energy: -165.817 Base-Backbone interact. energy: -0.001 local terms energy: -155.502770 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -48.955 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: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -582.929125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.929125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.194026 (E_RNA) where: Base-Base interactions energy: -423.366 where: short stacking energy: -157.496 Base-Backbone interact. energy: -0.001 local terms energy: -160.026408 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -568.658891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.658891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.916476 (E_RNA) where: Base-Base interactions energy: -426.287 where: short stacking energy: -168.503 Base-Backbone interact. energy: -0.415 local terms energy: -142.214145 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -49.437 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: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -567.064305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.064305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.407776 (E_RNA) where: Base-Base interactions energy: -420.030 where: short stacking energy: -163.009 Base-Backbone interact. energy: -0.012 local terms energy: -147.365456 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -544.138355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.138355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.319287 (E_RNA) where: Base-Base interactions energy: -399.419 where: short stacking energy: -152.605 Base-Backbone interact. energy: -0.162 local terms energy: -144.738851 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -504.482623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.482623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.950330 (E_RNA) where: Base-Base interactions energy: -376.527 where: short stacking energy: -142.039 Base-Backbone interact. energy: 0.472 local terms energy: -129.894729 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -41.752 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: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -491.459047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.459047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.986102 (E_RNA) where: Base-Base interactions energy: -369.085 where: short stacking energy: -145.379 Base-Backbone interact. energy: -0.002 local terms energy: -151.899136 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 29.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -615.918149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.918149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.235129 (E_RNA) where: Base-Base interactions energy: -448.670 where: short stacking energy: -170.576 Base-Backbone interact. energy: -0.001 local terms energy: -167.564460 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -48.799 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: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -608.488122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.488122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.641883 (E_RNA) where: Base-Base interactions energy: -440.914 where: short stacking energy: -172.456 Base-Backbone interact. energy: -0.001 local terms energy: -167.727048 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -52.688 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: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -596.624067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.624067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.839394 (E_RNA) where: Base-Base interactions energy: -435.282 where: short stacking energy: -167.624 Base-Backbone interact. energy: -0.001 local terms energy: -161.556624 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -595.441153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.441153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.577716 (E_RNA) where: Base-Base interactions energy: -441.327 where: short stacking energy: -173.982 Base-Backbone interact. energy: -0.001 local terms energy: -154.250540 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -50.538 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: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -587.123381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.123381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.645048 (E_RNA) where: Base-Base interactions energy: -431.391 where: short stacking energy: -168.841 Base-Backbone interact. energy: -0.005 local terms energy: -156.249323 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -584.576046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.576046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.815898 (E_RNA) where: Base-Base interactions energy: -435.714 where: short stacking energy: -170.276 Base-Backbone interact. energy: -0.280 local terms energy: -149.882872 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -575.156003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.156003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.199997 (E_RNA) where: Base-Base interactions energy: -422.347 where: short stacking energy: -157.382 Base-Backbone interact. energy: -0.000 local terms energy: -153.897836 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -556.496548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.496548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.027112 (E_RNA) where: Base-Base interactions energy: -409.124 where: short stacking energy: -152.253 Base-Backbone interact. energy: -0.002 local terms energy: -147.901067 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -45.632 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: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -502.218980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.218980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.805426 (E_RNA) where: Base-Base interactions energy: -396.339 where: short stacking energy: -156.271 Base-Backbone interact. energy: -0.008 local terms energy: -135.475753 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 29.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -502.590259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.590259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.991065 (E_RNA) where: Base-Base interactions energy: -360.722 where: short stacking energy: -136.783 Base-Backbone interact. energy: -0.391 local terms energy: -143.519169 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -40.552 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -607.587009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.587009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.741344 (E_RNA) where: Base-Base interactions energy: -445.969 where: short stacking energy: -170.152 Base-Backbone interact. energy: -0.003 local terms energy: -162.822548 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -604.427440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.427440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.882132 (E_RNA) where: Base-Base interactions energy: -444.308 where: short stacking energy: -175.468 Base-Backbone interact. energy: -0.587 local terms energy: -159.986866 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -51.381 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: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -601.086491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.086491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.407610 (E_RNA) where: Base-Base interactions energy: -445.602 where: short stacking energy: -171.861 Base-Backbone interact. energy: -0.001 local terms energy: -155.804723 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -587.812981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.812981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.170462 (E_RNA) where: Base-Base interactions energy: -434.214 where: short stacking energy: -167.967 Base-Backbone interact. energy: -0.000 local terms energy: -153.956179 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -583.291223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.291223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.748936 (E_RNA) where: Base-Base interactions energy: -437.849 where: short stacking energy: -169.633 Base-Backbone interact. energy: -0.122 local terms energy: -145.868170 where: bonds (distance) C4'-P energy: -11.272 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -580.379718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.379718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.810906 (E_RNA) where: Base-Base interactions energy: -432.432 where: short stacking energy: -166.594 Base-Backbone interact. energy: -0.001 local terms energy: -148.378127 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -567.060693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.060693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.583912 (E_RNA) where: Base-Base interactions energy: -415.592 where: short stacking energy: -153.872 Base-Backbone interact. energy: -0.001 local terms energy: -151.990827 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -560.420220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.420220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.703443 (E_RNA) where: Base-Base interactions energy: -422.030 where: short stacking energy: -164.202 Base-Backbone interact. energy: -0.007 local terms energy: -138.666721 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -508.636977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.636977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.516637 (E_RNA) where: Base-Base interactions energy: -393.749 where: short stacking energy: -161.660 Base-Backbone interact. energy: -0.003 local terms energy: -141.764781 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 26.880 (S_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: 287 Temperature: 1.350000 Total energy: -493.261777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.261777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.047030 (E_RNA) where: Base-Base interactions energy: -370.279 where: short stacking energy: -147.976 Base-Backbone interact. energy: 1.703 local terms energy: -125.471175 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -39.491 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: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -610.209577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.209577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.284372 (E_RNA) where: Base-Base interactions energy: -445.075 where: short stacking energy: -172.334 Base-Backbone interact. energy: -0.005 local terms energy: -166.370007 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -52.086 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -601.376463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.376463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.607836 (E_RNA) where: Base-Base interactions energy: -438.411 where: short stacking energy: -169.391 Base-Backbone interact. energy: -0.001 local terms energy: -163.195650 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -49.711 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: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -594.676306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.676306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.010748 (E_RNA) where: Base-Base interactions energy: -429.897 where: short stacking energy: -169.561 Base-Backbone interact. energy: -0.606 local terms energy: -164.507591 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -52.524 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: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -586.652707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.652707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.085094 (E_RNA) where: Base-Base interactions energy: -426.019 where: short stacking energy: -167.663 Base-Backbone interact. energy: -0.001 local terms energy: -161.065005 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -49.746 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: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -584.040794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.040794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.459024 (E_RNA) where: Base-Base interactions energy: -437.992 where: short stacking energy: -169.959 Base-Backbone interact. energy: -0.001 local terms energy: -146.466341 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -49.608 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: 288 Temperature: 1.150000 Total energy: -575.789458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.789458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.031506 (E_RNA) where: Base-Base interactions energy: -424.591 where: short stacking energy: -160.821 Base-Backbone interact. energy: -0.242 local terms energy: -151.199256 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -568.229805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.229805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.403660 (E_RNA) where: Base-Base interactions energy: -423.443 where: short stacking energy: -166.454 Base-Backbone interact. energy: -0.001 local terms energy: -144.959648 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -564.991117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.991117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.318961 (E_RNA) where: Base-Base interactions energy: -408.611 where: short stacking energy: -157.475 Base-Backbone interact. energy: -0.002 local terms energy: -156.706408 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -486.297375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.297375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.813014 (E_RNA) where: Base-Base interactions energy: -358.093 where: short stacking energy: -131.457 Base-Backbone interact. energy: 1.155 local terms energy: -130.875297 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -486.296750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.296750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.918907 (E_RNA) where: Base-Base interactions energy: -375.283 where: short stacking energy: -139.280 Base-Backbone interact. energy: -0.252 local terms energy: -139.384124 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -45.573 Dist. restrs. and SS energy: 28.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -604.913915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.913915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.267111 (E_RNA) where: Base-Base interactions energy: -433.781 where: short stacking energy: -169.082 Base-Backbone interact. energy: -0.004 local terms energy: -171.745524 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -603.022423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.022423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.546753 (E_RNA) where: Base-Base interactions energy: -443.421 where: short stacking energy: -177.069 Base-Backbone interact. energy: -0.001 local terms energy: -160.514816 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -597.965028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.965028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.077394 (E_RNA) where: Base-Base interactions energy: -433.173 where: short stacking energy: -167.012 Base-Backbone interact. energy: -0.001 local terms energy: -164.903512 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -50.578 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: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -581.333625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.333625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.619029 (E_RNA) where: Base-Base interactions energy: -434.962 where: short stacking energy: -167.627 Base-Backbone interact. energy: -0.039 local terms energy: -146.618350 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -50.988 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: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -593.654386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.654386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.811945 (E_RNA) where: Base-Base interactions energy: -427.224 where: short stacking energy: -167.695 Base-Backbone interact. energy: -0.001 local terms energy: -166.587101 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -564.984746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.984746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.184522 (E_RNA) where: Base-Base interactions energy: -424.150 where: short stacking energy: -162.365 Base-Backbone interact. energy: -0.020 local terms energy: -141.014043 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -46.247 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: 289 Temperature: 1.200000 Total energy: -565.597558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.597558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.768087 (E_RNA) where: Base-Base interactions energy: -414.371 where: short stacking energy: -155.962 Base-Backbone interact. energy: -0.005 local terms energy: -151.905695 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -559.380523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.380523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.821561 (E_RNA) where: Base-Base interactions energy: -414.805 where: short stacking energy: -159.162 Base-Backbone interact. energy: -0.003 local terms energy: -145.012842 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -510.980891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.980891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.731304 (E_RNA) where: Base-Base interactions energy: -380.644 where: short stacking energy: -138.540 Base-Backbone interact. energy: -1.210 local terms energy: -130.177629 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -40.351 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -483.644886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.644886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.705112 (E_RNA) where: Base-Base interactions energy: -382.903 where: short stacking energy: -152.839 Base-Backbone interact. energy: -0.074 local terms energy: -125.727468 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -44.328 Dist. restrs. and SS energy: 25.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -607.479752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.479752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.730141 (E_RNA) where: Base-Base interactions energy: -445.549 where: short stacking energy: -172.583 Base-Backbone interact. energy: -0.001 local terms energy: -162.180923 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -599.291739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.291739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.354128 (E_RNA) where: Base-Base interactions energy: -444.776 where: short stacking energy: -173.496 Base-Backbone interact. energy: -0.002 local terms energy: -154.868590 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -588.405415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.405415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.660691 (E_RNA) where: Base-Base interactions energy: -434.720 where: short stacking energy: -170.963 Base-Backbone interact. energy: -0.000 local terms energy: -153.939993 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -590.656723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.656723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.778150 (E_RNA) where: Base-Base interactions energy: -430.775 where: short stacking energy: -162.394 Base-Backbone interact. energy: -0.001 local terms energy: -160.001522 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -579.722191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.722191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.884126 (E_RNA) where: Base-Base interactions energy: -421.249 where: short stacking energy: -162.898 Base-Backbone interact. energy: -0.125 local terms energy: -158.510050 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -585.197593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.197593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.626606 (E_RNA) where: Base-Base interactions energy: -430.416 where: short stacking energy: -167.616 Base-Backbone interact. energy: -0.001 local terms energy: -155.209480 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -564.267980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.267980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.568647 (E_RNA) where: Base-Base interactions energy: -421.491 where: short stacking energy: -157.853 Base-Backbone interact. energy: -0.002 local terms energy: -143.449465 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -569.019068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.019068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.270598 (E_RNA) where: Base-Base interactions energy: -421.598 where: short stacking energy: -161.816 Base-Backbone interact. energy: -0.001 local terms energy: -147.671748 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -46.989 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: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -499.645200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.645200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.167126 (E_RNA) where: Base-Base interactions energy: -367.772 where: short stacking energy: -134.108 Base-Backbone interact. energy: 0.654 local terms energy: -133.049044 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -490.608442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.608442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.873865 (E_RNA) where: Base-Base interactions energy: -384.936 where: short stacking energy: -155.257 Base-Backbone interact. energy: 2.223 local terms energy: -135.161074 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -44.137 Dist. restrs. and SS energy: 27.265 (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: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -606.095654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.095654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.353755 (E_RNA) where: Base-Base interactions energy: -447.182 where: short stacking energy: -177.464 Base-Backbone interact. energy: 0.120 local terms energy: -159.438645 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -51.284 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: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -602.956306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.956306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.063405 (E_RNA) where: Base-Base interactions energy: -447.983 where: short stacking energy: -173.835 Base-Backbone interact. energy: -0.003 local terms energy: -155.077682 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -48.889 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: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -588.400044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.400044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.560977 (E_RNA) where: Base-Base interactions energy: -435.997 where: short stacking energy: -170.036 Base-Backbone interact. energy: -0.166 local terms energy: -152.398461 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -582.507781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.507781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.525158 (E_RNA) where: Base-Base interactions energy: -430.068 where: short stacking energy: -163.831 Base-Backbone interact. energy: -0.005 local terms energy: -152.452155 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -585.475691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.475691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.515602 (E_RNA) where: Base-Base interactions energy: -430.483 where: short stacking energy: -165.585 Base-Backbone interact. energy: -0.009 local terms energy: -155.023452 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -577.923132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.923132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.117327 (E_RNA) where: Base-Base interactions energy: -430.910 where: short stacking energy: -167.022 Base-Backbone interact. energy: -0.004 local terms energy: -147.203534 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -573.936942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.936942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.096841 (E_RNA) where: Base-Base interactions energy: -426.189 where: short stacking energy: -160.737 Base-Backbone interact. energy: -0.002 local terms energy: -148.489811 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -573.702544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.702544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.169970 (E_RNA) where: Base-Base interactions energy: -427.215 where: short stacking energy: -165.637 Base-Backbone interact. energy: -0.001 local terms energy: -146.953507 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -50.610 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: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -517.405209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.405209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.707968 (E_RNA) where: Base-Base interactions energy: -374.898 where: short stacking energy: -137.825 Base-Backbone interact. energy: -0.809 local terms energy: -142.001053 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -41.740 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -482.971369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.971369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.613945 (E_RNA) where: Base-Base interactions energy: -367.141 where: short stacking energy: -147.611 Base-Backbone interact. energy: -0.042 local terms energy: -142.431384 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -45.604 Dist. restrs. and SS energy: 26.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -611.970213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.970213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.093626 (E_RNA) where: Base-Base interactions energy: -450.670 where: short stacking energy: -174.974 Base-Backbone interact. energy: -0.001 local terms energy: -161.529076 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -595.735834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.735834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.866643 (E_RNA) where: Base-Base interactions energy: -441.582 where: short stacking energy: -168.134 Base-Backbone interact. energy: -0.014 local terms energy: -154.750474 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -601.665789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.665789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.887816 (E_RNA) where: Base-Base interactions energy: -437.748 where: short stacking energy: -170.466 Base-Backbone interact. energy: -0.122 local terms energy: -164.018440 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -50.401 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: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -577.267176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.267176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.355684 (E_RNA) where: Base-Base interactions energy: -429.219 where: short stacking energy: -161.339 Base-Backbone interact. energy: -0.004 local terms energy: -148.132783 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -579.532945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.532945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.937778 (E_RNA) where: Base-Base interactions energy: -430.110 where: short stacking energy: -160.927 Base-Backbone interact. energy: -0.000 local terms energy: -149.826883 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -591.779508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.779508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.080094 (E_RNA) where: Base-Base interactions energy: -430.832 where: short stacking energy: -165.777 Base-Backbone interact. energy: -0.045 local terms energy: -161.203401 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -570.249728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.249728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.616474 (E_RNA) where: Base-Base interactions energy: -421.180 where: short stacking energy: -160.667 Base-Backbone interact. energy: -0.001 local terms energy: -149.435552 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -48.035 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: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -576.628967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.628967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.034258 (E_RNA) where: Base-Base interactions energy: -427.888 where: short stacking energy: -169.790 Base-Backbone interact. energy: -0.122 local terms energy: -149.024666 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -499.328107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.328107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.482856 (E_RNA) where: Base-Base interactions energy: -378.157 where: short stacking energy: -139.707 Base-Backbone interact. energy: -0.584 local terms energy: -121.958692 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -11.419 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -39.544 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -488.403696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.403696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.414338 (E_RNA) where: Base-Base interactions energy: -373.693 where: short stacking energy: -143.384 Base-Backbone interact. energy: -0.001 local terms energy: -144.719999 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -43.110 Dist. restrs. and SS energy: 30.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -610.297477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.297477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.600417 (E_RNA) where: Base-Base interactions energy: -441.934 where: short stacking energy: -171.167 Base-Backbone interact. energy: -0.001 local terms energy: -169.586788 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -52.558 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -608.544353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.544353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.573513 (E_RNA) where: Base-Base interactions energy: -445.336 where: short stacking energy: -172.285 Base-Backbone interact. energy: -0.000 local terms energy: -163.237540 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -50.751 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: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -589.405634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.405634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.509835 (E_RNA) where: Base-Base interactions energy: -430.723 where: short stacking energy: -161.846 Base-Backbone interact. energy: -0.328 local terms energy: -158.651891 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -582.890274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.890274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.002989 (E_RNA) where: Base-Base interactions energy: -436.526 where: short stacking energy: -166.882 Base-Backbone interact. energy: -0.000 local terms energy: -146.476600 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -48.643 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: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -574.446679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.446679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.613756 (E_RNA) where: Base-Base interactions energy: -420.232 where: short stacking energy: -159.619 Base-Backbone interact. energy: -0.002 local terms energy: -154.380139 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -583.268922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.268922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.876545 (E_RNA) where: Base-Base interactions energy: -430.493 where: short stacking energy: -168.012 Base-Backbone interact. energy: -0.002 local terms energy: -153.381321 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -48.424 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: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -572.322318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.322318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.738941 (E_RNA) where: Base-Base interactions energy: -418.646 where: short stacking energy: -164.093 Base-Backbone interact. energy: -0.079 local terms energy: -154.014867 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -561.176339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.176339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.813225 (E_RNA) where: Base-Base interactions energy: -420.937 where: short stacking energy: -164.112 Base-Backbone interact. energy: -0.002 local terms energy: -140.874200 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -46.800 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: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -487.243788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.243788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.455425 (E_RNA) where: Base-Base interactions energy: -367.811 where: short stacking energy: -134.478 Base-Backbone interact. energy: -0.520 local terms energy: -121.315183 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -35.360 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -493.575705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.575705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.465853 (E_RNA) where: Base-Base interactions energy: -380.966 where: short stacking energy: -148.609 Base-Backbone interact. energy: -0.043 local terms energy: -138.457611 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -43.969 Dist. restrs. and SS energy: 25.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -609.902989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.902989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.007305 (E_RNA) where: Base-Base interactions energy: -452.321 where: short stacking energy: -172.930 Base-Backbone interact. energy: -0.001 local terms energy: -158.435067 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -600.285983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.285983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.372083 (E_RNA) where: Base-Base interactions energy: -437.875 where: short stacking energy: -172.151 Base-Backbone interact. energy: -0.001 local terms energy: -162.496527 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -602.084411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.084411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.263771 (E_RNA) where: Base-Base interactions energy: -440.278 where: short stacking energy: -169.299 Base-Backbone interact. energy: -0.123 local terms energy: -161.862532 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -51.666 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: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -593.822295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.822295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.087345 (E_RNA) where: Base-Base interactions energy: -435.889 where: short stacking energy: -168.578 Base-Backbone interact. energy: -0.005 local terms energy: -159.586684 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.265 (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: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -596.440826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.440826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.975917 (E_RNA) where: Base-Base interactions energy: -435.713 where: short stacking energy: -167.609 Base-Backbone interact. energy: -0.000 local terms energy: -161.263029 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -51.981 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -567.412027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.412027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.588651 (E_RNA) where: Base-Base interactions energy: -422.443 where: short stacking energy: -157.883 Base-Backbone interact. energy: -0.239 local terms energy: -144.906501 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -579.350108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.350108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.776358 (E_RNA) where: Base-Base interactions energy: -424.202 where: short stacking energy: -166.814 Base-Backbone interact. energy: -0.001 local terms energy: -155.572841 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -556.579463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.579463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.645148 (E_RNA) where: Base-Base interactions energy: -421.090 where: short stacking energy: -156.570 Base-Backbone interact. energy: -0.020 local terms energy: -135.534570 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -492.254495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.254495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.159155 (E_RNA) where: Base-Base interactions energy: -387.012 where: short stacking energy: -151.643 Base-Backbone interact. energy: -0.042 local terms energy: -128.104914 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -44.920 Dist. restrs. and SS energy: 22.905 (S_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: 294 Temperature: 1.350000 Total energy: -476.870235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.870235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.517227 (E_RNA) where: Base-Base interactions energy: -355.655 where: short stacking energy: -135.677 Base-Backbone interact. energy: -0.264 local terms energy: -123.598142 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -610.454718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.454718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.643010 (E_RNA) where: Base-Base interactions energy: -443.493 where: short stacking energy: -167.844 Base-Backbone interact. energy: -0.001 local terms energy: -167.148190 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -607.478106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.478106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.597316 (E_RNA) where: Base-Base interactions energy: -439.844 where: short stacking energy: -172.628 Base-Backbone interact. energy: -0.002 local terms energy: -167.751527 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -52.122 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: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -600.000853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.000853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.385135 (E_RNA) where: Base-Base interactions energy: -434.460 where: short stacking energy: -175.120 Base-Backbone interact. energy: -0.009 local terms energy: -165.915704 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -35.624 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -50.170 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: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -577.637063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.637063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.728997 (E_RNA) where: Base-Base interactions energy: -430.161 where: short stacking energy: -166.558 Base-Backbone interact. energy: -0.003 local terms energy: -147.565217 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -48.412 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: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -580.763944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.763944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.932984 (E_RNA) where: Base-Base interactions energy: -420.752 where: short stacking energy: -163.002 Base-Backbone interact. energy: -0.356 local terms energy: -160.513180 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -571.344929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.344929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.608128 (E_RNA) where: Base-Base interactions energy: -427.460 where: short stacking energy: -161.700 Base-Backbone interact. energy: -0.042 local terms energy: -144.106499 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -49.538 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: 295 Temperature: 1.200000 Total energy: -569.904408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.904408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.306029 (E_RNA) where: Base-Base interactions energy: -425.405 where: short stacking energy: -166.087 Base-Backbone interact. energy: -0.009 local terms energy: -144.892141 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -49.123 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: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -487.843995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.843995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.038208 (E_RNA) where: Base-Base interactions energy: -382.021 where: short stacking energy: -150.208 Base-Backbone interact. energy: -0.007 local terms energy: -131.010399 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: 25.194 (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: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -548.511955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.511955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.872407 (E_RNA) where: Base-Base interactions energy: -411.195 where: short stacking energy: -153.504 Base-Backbone interact. energy: -0.002 local terms energy: -137.675641 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -46.259 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -455.291180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.291180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.944504 (E_RNA) where: Base-Base interactions energy: -345.780 where: short stacking energy: -125.448 Base-Backbone interact. energy: 1.289 local terms energy: -113.452942 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 2.653 (S_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: 296 Temperature: 0.900000 Total energy: -605.936711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.936711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.215675 (E_RNA) where: Base-Base interactions energy: -443.378 where: short stacking energy: -169.942 Base-Backbone interact. energy: -0.042 local terms energy: -162.795878 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -609.198897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.198897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.370623 (E_RNA) where: Base-Base interactions energy: -445.360 where: short stacking energy: -170.966 Base-Backbone interact. energy: -0.041 local terms energy: -163.969280 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -588.202221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.202221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.503193 (E_RNA) where: Base-Base interactions energy: -434.672 where: short stacking energy: -173.393 Base-Backbone interact. energy: -0.000 local terms energy: -153.830784 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -591.641316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.641316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.879559 (E_RNA) where: Base-Base interactions energy: -434.403 where: short stacking energy: -161.807 Base-Backbone interact. energy: -0.005 local terms energy: -157.471667 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -51.485 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: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -579.256184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.256184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.592960 (E_RNA) where: Base-Base interactions energy: -433.984 where: short stacking energy: -164.344 Base-Backbone interact. energy: -0.005 local terms energy: -145.604692 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -576.067057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.067057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.209191 (E_RNA) where: Base-Base interactions energy: -436.731 where: short stacking energy: -166.240 Base-Backbone interact. energy: -0.002 local terms energy: -139.480092 where: bonds (distance) C4'-P energy: -11.685 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -572.361388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.361388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.842694 (E_RNA) where: Base-Base interactions energy: -423.039 where: short stacking energy: -158.625 Base-Backbone interact. energy: -0.004 local terms energy: -149.799637 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -502.424130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.424130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.213677 (E_RNA) where: Base-Base interactions energy: -388.489 where: short stacking energy: -149.545 Base-Backbone interact. energy: -0.049 local terms energy: -143.675066 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -43.418 Dist. restrs. and SS energy: 29.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -541.880684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.880684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.688129 (E_RNA) where: Base-Base interactions energy: -401.474 where: short stacking energy: -150.754 Base-Backbone interact. energy: 0.259 local terms energy: -141.472410 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -45.380 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: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -475.415607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.415607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.205317 (E_RNA) where: Base-Base interactions energy: -371.334 where: short stacking energy: -140.119 Base-Backbone interact. energy: -0.371 local terms energy: -105.500343 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -12.333 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 1.790 (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: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -607.128747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.128747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.331576 (E_RNA) where: Base-Base interactions energy: -442.510 where: short stacking energy: -170.521 Base-Backbone interact. energy: -0.001 local terms energy: -164.820773 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -608.886425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.886425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.971176 (E_RNA) where: Base-Base interactions energy: -441.787 where: short stacking energy: -172.434 Base-Backbone interact. energy: -0.001 local terms energy: -167.183210 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -51.334 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: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -589.588031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.588031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.843130 (E_RNA) where: Base-Base interactions energy: -431.724 where: short stacking energy: -170.036 Base-Backbone interact. energy: -0.000 local terms energy: -158.118810 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -583.898738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.898738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.926598 (E_RNA) where: Base-Base interactions energy: -430.062 where: short stacking energy: -161.028 Base-Backbone interact. energy: -0.009 local terms energy: -153.855665 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -598.685035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.685035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.895224 (E_RNA) where: Base-Base interactions energy: -440.274 where: short stacking energy: -168.060 Base-Backbone interact. energy: -0.001 local terms energy: -158.620981 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -47.732 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: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -559.592375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.592375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.646970 (E_RNA) where: Base-Base interactions energy: -414.945 where: short stacking energy: -160.379 Base-Backbone interact. energy: -0.002 local terms energy: -144.700468 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -566.775097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.775097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.576886 (E_RNA) where: Base-Base interactions energy: -424.555 where: short stacking energy: -165.220 Base-Backbone interact. energy: -0.002 local terms energy: -144.340091 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -547.514060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.514060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.656821 (E_RNA) where: Base-Base interactions energy: -413.960 where: short stacking energy: -160.150 Base-Backbone interact. energy: -0.006 local terms energy: -133.690831 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -46.406 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: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -482.019094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.019094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.363509 (E_RNA) where: Base-Base interactions energy: -381.624 where: short stacking energy: -149.471 Base-Backbone interact. energy: -0.124 local terms energy: -128.615102 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -42.893 Dist. restrs. and SS energy: 28.344 (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: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -501.467188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.467188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.801748 (E_RNA) where: Base-Base interactions energy: -389.741 where: short stacking energy: -144.599 Base-Backbone interact. energy: 0.656 local terms energy: -113.082423 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -35.474 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -609.258004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.258004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.408115 (E_RNA) where: Base-Base interactions energy: -441.403 where: short stacking energy: -173.204 Base-Backbone interact. energy: -0.002 local terms energy: -168.002719 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -34.848 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -611.453120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.453120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.614940 (E_RNA) where: Base-Base interactions energy: -441.660 where: short stacking energy: -171.011 Base-Backbone interact. energy: -0.001 local terms energy: -169.953078 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -36.935 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -593.651472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.651472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.915530 (E_RNA) where: Base-Base interactions energy: -425.731 where: short stacking energy: -160.799 Base-Backbone interact. energy: -0.396 local terms energy: -167.789110 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -49.490 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: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -594.838382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.838382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.881274 (E_RNA) where: Base-Base interactions energy: -436.246 where: short stacking energy: -166.332 Base-Backbone interact. energy: -0.001 local terms energy: -158.634227 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -575.020042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.020042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.189966 (E_RNA) where: Base-Base interactions energy: -421.891 where: short stacking energy: -157.813 Base-Backbone interact. energy: -0.044 local terms energy: -153.255455 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -47.384 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: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -585.676473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.676473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.828866 (E_RNA) where: Base-Base interactions energy: -429.481 where: short stacking energy: -161.437 Base-Backbone interact. energy: -0.001 local terms energy: -156.347549 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -50.527 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: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -581.282894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.282894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.729698 (E_RNA) where: Base-Base interactions energy: -429.661 where: short stacking energy: -163.266 Base-Backbone interact. energy: -0.030 local terms energy: -152.038967 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -50.586 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: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -565.090618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.090618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.560874 (E_RNA) where: Base-Base interactions energy: -416.879 where: short stacking energy: -159.332 Base-Backbone interact. energy: -0.012 local terms energy: -150.276422 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -523.192721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.192721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.072183 (E_RNA) where: Base-Base interactions energy: -382.189 where: short stacking energy: -144.365 Base-Backbone interact. energy: -1.081 local terms energy: -140.802378 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -475.865068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.865068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.157143 (E_RNA) where: Base-Base interactions energy: -373.598 where: short stacking energy: -142.720 Base-Backbone interact. energy: -0.269 local terms energy: -131.663043 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -41.232 Dist. restrs. and SS energy: 29.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -608.227110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.227110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.280583 (E_RNA) where: Base-Base interactions energy: -440.542 where: short stacking energy: -175.648 Base-Backbone interact. energy: -0.043 local terms energy: -167.696229 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -50.599 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: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -589.223465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.223465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.791185 (E_RNA) where: Base-Base interactions energy: -435.593 where: short stacking energy: -167.524 Base-Backbone interact. energy: -0.002 local terms energy: -154.196019 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -593.081507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.081507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.271960 (E_RNA) where: Base-Base interactions energy: -440.092 where: short stacking energy: -169.203 Base-Backbone interact. energy: -0.001 local terms energy: -153.179265 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -49.759 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: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -593.314553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.314553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.422215 (E_RNA) where: Base-Base interactions energy: -438.041 where: short stacking energy: -170.117 Base-Backbone interact. energy: -0.008 local terms energy: -155.373594 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -563.943797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.943797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.193199 (E_RNA) where: Base-Base interactions energy: -418.266 where: short stacking energy: -158.579 Base-Backbone interact. energy: -0.002 local terms energy: -145.925458 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -46.734 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: 299 Temperature: 1.150000 Total energy: -575.408097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.408097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.650314 (E_RNA) where: Base-Base interactions energy: -423.000 where: short stacking energy: -163.034 Base-Backbone interact. energy: 0.415 local terms energy: -153.064510 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -577.358339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.358339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.607634 (E_RNA) where: Base-Base interactions energy: -421.083 where: short stacking energy: -163.323 Base-Backbone interact. energy: -0.001 local terms energy: -156.522793 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -49.405 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: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -558.135558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.135558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.185747 (E_RNA) where: Base-Base interactions energy: -413.303 where: short stacking energy: -160.681 Base-Backbone interact. energy: -0.000 local terms energy: -146.971353 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 1.050 (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: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -479.383320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.383320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.467092 (E_RNA) where: Base-Base interactions energy: -346.433 where: short stacking energy: -129.526 Base-Backbone interact. energy: 0.185 local terms energy: -136.174769 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.955 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -460.869311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.869311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.180793 (E_RNA) where: Base-Base interactions energy: -360.309 where: short stacking energy: -141.180 Base-Backbone interact. energy: -0.006 local terms energy: -126.640725 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -41.679 Dist. restrs. and SS energy: 25.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -609.397218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.397218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.764390 (E_RNA) where: Base-Base interactions energy: -440.539 where: short stacking energy: -169.585 Base-Backbone interact. energy: -0.002 local terms energy: -169.222990 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -602.328553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.328553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.615143 (E_RNA) where: Base-Base interactions energy: -443.687 where: short stacking energy: -168.502 Base-Backbone interact. energy: -0.171 local terms energy: -158.756837 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -50.539 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: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -590.857316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.857316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.905149 (E_RNA) where: Base-Base interactions energy: -437.024 where: short stacking energy: -171.061 Base-Backbone interact. energy: -0.002 local terms energy: -153.879540 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -51.161 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: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -587.768745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.768745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.911876 (E_RNA) where: Base-Base interactions energy: -436.075 where: short stacking energy: -169.014 Base-Backbone interact. energy: -0.042 local terms energy: -151.951485 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -580.503114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.503114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.859539 (E_RNA) where: Base-Base interactions energy: -427.021 where: short stacking energy: -165.642 Base-Backbone interact. energy: -0.017 local terms energy: -153.821341 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -46.493 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -572.506837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.506837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.802683 (E_RNA) where: Base-Base interactions energy: -427.256 where: short stacking energy: -161.873 Base-Backbone interact. energy: -0.004 local terms energy: -145.842841 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -576.689203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.689203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.288802 (E_RNA) where: Base-Base interactions energy: -425.796 where: short stacking energy: -169.795 Base-Backbone interact. energy: -0.006 local terms energy: -151.486534 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -571.823322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.823322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.266769 (E_RNA) where: Base-Base interactions energy: -419.573 where: short stacking energy: -161.195 Base-Backbone interact. energy: -0.000 local terms energy: -153.208517 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -476.451960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.451960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.389325 (E_RNA) where: Base-Base interactions energy: -376.945 where: short stacking energy: -149.412 Base-Backbone interact. energy: -0.010 local terms energy: -126.434437 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -45.201 Dist. restrs. and SS energy: 26.937 (S_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: 300 Temperature: 1.350000 Total energy: -487.019951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.019951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.437173 (E_RNA) where: Base-Base interactions energy: -357.236 where: short stacking energy: -130.761 Base-Backbone interact. energy: -0.244 local terms energy: -132.824399 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.867 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -604.010956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.010956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.156692 (E_RNA) where: Base-Base interactions energy: -435.815 where: short stacking energy: -167.082 Base-Backbone interact. energy: -0.000 local terms energy: -168.341064 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -51.835 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -592.963981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.963981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.365942 (E_RNA) where: Base-Base interactions energy: -435.383 where: short stacking energy: -165.806 Base-Backbone interact. energy: -0.001 local terms energy: -157.981864 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -49.499 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: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -596.477933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.477933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.539818 (E_RNA) where: Base-Base interactions energy: -436.268 where: short stacking energy: -164.803 Base-Backbone interact. energy: -0.001 local terms energy: -160.270846 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -51.022 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: 301 Temperature: 1.050000 Total energy: -602.855339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.855339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.878960 (E_RNA) where: Base-Base interactions energy: -445.322 where: short stacking energy: -174.951 Base-Backbone interact. energy: -0.003 local terms energy: -157.554039 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -584.085178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.085178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.357769 (E_RNA) where: Base-Base interactions energy: -435.620 where: short stacking energy: -165.828 Base-Backbone interact. energy: -0.010 local terms energy: -148.728239 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -570.752375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.752375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.190644 (E_RNA) where: Base-Base interactions energy: -415.961 where: short stacking energy: -157.962 Base-Backbone interact. energy: -0.014 local terms energy: -155.215582 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -555.894035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.894035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.045487 (E_RNA) where: Base-Base interactions energy: -410.759 where: short stacking energy: -154.611 Base-Backbone interact. energy: -0.001 local terms energy: -145.285289 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -44.790 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: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -569.528168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.528168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.652294 (E_RNA) where: Base-Base interactions energy: -424.334 where: short stacking energy: -164.681 Base-Backbone interact. energy: -0.000 local terms energy: -145.318349 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -475.646660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.646660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.922122 (E_RNA) where: Base-Base interactions energy: -384.614 where: short stacking energy: -153.238 Base-Backbone interact. energy: -0.006 local terms energy: -116.301522 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 25.275 (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: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -490.913153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.913153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.864254 (E_RNA) where: Base-Base interactions energy: -365.094 where: short stacking energy: -134.190 Base-Backbone interact. energy: 2.063 local terms energy: -130.832812 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -36.289 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: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -606.994887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.994887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.227531 (E_RNA) where: Base-Base interactions energy: -452.510 where: short stacking energy: -174.644 Base-Backbone interact. energy: -0.000 local terms energy: -154.717200 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -49.420 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: 302 Temperature: 0.950000 Total energy: -602.160214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.160214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.586555 (E_RNA) where: Base-Base interactions energy: -431.298 where: short stacking energy: -171.787 Base-Backbone interact. energy: -0.126 local terms energy: -171.162462 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -590.110456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.110456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.227514 (E_RNA) where: Base-Base interactions energy: -428.535 where: short stacking energy: -166.108 Base-Backbone interact. energy: -0.002 local terms energy: -161.690026 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -584.856387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.856387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.313437 (E_RNA) where: Base-Base interactions energy: -424.013 where: short stacking energy: -165.234 Base-Backbone interact. energy: -0.042 local terms energy: -161.259338 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -577.559447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.559447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.774186 (E_RNA) where: Base-Base interactions energy: -433.898 where: short stacking energy: -165.278 Base-Backbone interact. energy: -0.002 local terms energy: -143.874405 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -573.912546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.912546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.054335 (E_RNA) where: Base-Base interactions energy: -420.815 where: short stacking energy: -160.721 Base-Backbone interact. energy: -0.009 local terms energy: -153.230222 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -47.083 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: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -568.278780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.278780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.534482 (E_RNA) where: Base-Base interactions energy: -429.132 where: short stacking energy: -162.538 Base-Backbone interact. energy: -0.001 local terms energy: -139.401417 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -48.941 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: 8, replica: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -557.996538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.996538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.647202 (E_RNA) where: Base-Base interactions energy: -417.196 where: short stacking energy: -161.147 Base-Backbone interact. energy: -0.012 local terms energy: -141.439115 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -46.637 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: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -521.298011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.298011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.968813 (E_RNA) where: Base-Base interactions energy: -380.977 where: short stacking energy: -140.017 Base-Backbone interact. energy: -0.602 local terms energy: -142.000580 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -465.080242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.080242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.658890 (E_RNA) where: Base-Base interactions energy: -361.474 where: short stacking energy: -140.202 Base-Backbone interact. energy: -0.002 local terms energy: -131.183272 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -43.284 Dist. restrs. and SS energy: 27.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -612.463074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.463074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.497007 (E_RNA) where: Base-Base interactions energy: -450.884 where: short stacking energy: -173.554 Base-Backbone interact. energy: -0.001 local terms energy: -161.612645 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -47.993 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: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -598.650131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.650131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.980941 (E_RNA) where: Base-Base interactions energy: -445.377 where: short stacking energy: -174.905 Base-Backbone interact. energy: -0.001 local terms energy: -153.602220 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -50.784 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: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -586.594674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.594674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.000020 (E_RNA) where: Base-Base interactions energy: -439.058 where: short stacking energy: -168.423 Base-Backbone interact. energy: -0.001 local terms energy: -147.941733 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -588.348041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.348041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.668986 (E_RNA) where: Base-Base interactions energy: -428.365 where: short stacking energy: -165.942 Base-Backbone interact. energy: -0.005 local terms energy: -160.298366 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -583.731293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.731293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.242251 (E_RNA) where: Base-Base interactions energy: -424.928 where: short stacking energy: -164.139 Base-Backbone interact. energy: -0.575 local terms energy: -158.739299 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -572.245649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.245649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.331177 (E_RNA) where: Base-Base interactions energy: -426.135 where: short stacking energy: -165.879 Base-Backbone interact. energy: -0.122 local terms energy: -146.073706 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -568.826352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.826352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.009159 (E_RNA) where: Base-Base interactions energy: -425.114 where: short stacking energy: -159.102 Base-Backbone interact. energy: -0.004 local terms energy: -143.891362 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -556.872796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.872796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.420872 (E_RNA) where: Base-Base interactions energy: -407.311 where: short stacking energy: -157.633 Base-Backbone interact. energy: -0.047 local terms energy: -152.437226 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.374 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -491.748330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.748330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.676425 (E_RNA) where: Base-Base interactions energy: -378.349 where: short stacking energy: -138.270 Base-Backbone interact. energy: 2.552 local terms energy: -116.879680 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -34.346 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: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -479.613400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.613400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.624945 (E_RNA) where: Base-Base interactions energy: -371.252 where: short stacking energy: -146.148 Base-Backbone interact. energy: -0.002 local terms energy: -136.370760 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: 28.012 (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: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -609.251503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.251503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.404946 (E_RNA) where: Base-Base interactions energy: -445.366 where: short stacking energy: -171.823 Base-Backbone interact. energy: -0.001 local terms energy: -164.038408 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -49.167 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: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -599.143843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.143843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.258519 (E_RNA) where: Base-Base interactions energy: -430.987 where: short stacking energy: -167.575 Base-Backbone interact. energy: -0.002 local terms energy: -168.269793 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -590.879495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.879495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.231882 (E_RNA) where: Base-Base interactions energy: -440.983 where: short stacking energy: -166.243 Base-Backbone interact. energy: -0.001 local terms energy: -150.248660 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -50.533 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: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -577.712281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.712281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.766271 (E_RNA) where: Base-Base interactions energy: -437.638 where: short stacking energy: -170.344 Base-Backbone interact. energy: -0.002 local terms energy: -140.126319 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -47.656 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: 304 Temperature: 1.100000 Total energy: -576.229476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.229476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.327430 (E_RNA) where: Base-Base interactions energy: -437.311 where: short stacking energy: -165.836 Base-Backbone interact. energy: -0.009 local terms energy: -139.007559 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -575.610107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.610107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.927836 (E_RNA) where: Base-Base interactions energy: -424.020 where: short stacking energy: -163.488 Base-Backbone interact. energy: -0.006 local terms energy: -152.179505 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -570.171475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.171475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.699301 (E_RNA) where: Base-Base interactions energy: -420.898 where: short stacking energy: -165.831 Base-Backbone interact. energy: -0.001 local terms energy: -150.817488 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -560.911582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.911582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.004234 (E_RNA) where: Base-Base interactions energy: -409.278 where: short stacking energy: -157.276 Base-Backbone interact. energy: -0.123 local terms energy: -151.603488 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -48.895 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: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -489.182813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.182813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.525816 (E_RNA) where: Base-Base interactions energy: -384.111 where: short stacking energy: -149.889 Base-Backbone interact. energy: -0.001 local terms energy: -133.413910 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: 28.343 (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: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -492.785911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.785911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.844299 (E_RNA) where: Base-Base interactions energy: -360.531 where: short stacking energy: -133.207 Base-Backbone interact. energy: -0.638 local terms energy: -132.675802 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -608.536597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.536597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.652324 (E_RNA) where: Base-Base interactions energy: -441.586 where: short stacking energy: -169.667 Base-Backbone interact. energy: -0.002 local terms energy: -167.064492 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -602.453889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.453889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.773509 (E_RNA) where: Base-Base interactions energy: -439.725 where: short stacking energy: -169.379 Base-Backbone interact. energy: -0.043 local terms energy: -163.005198 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -49.811 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: 305 Temperature: 1.000000 Total energy: -601.291411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.291411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.360378 (E_RNA) where: Base-Base interactions energy: -434.979 where: short stacking energy: -168.274 Base-Backbone interact. energy: -0.000 local terms energy: -166.381060 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -582.163487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.163487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.349033 (E_RNA) where: Base-Base interactions energy: -426.467 where: short stacking energy: -160.822 Base-Backbone interact. energy: -0.001 local terms energy: -155.880583 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -51.249 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: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -581.066343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.066343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.239739 (E_RNA) where: Base-Base interactions energy: -424.885 where: short stacking energy: -162.497 Base-Backbone interact. energy: -0.042 local terms energy: -156.312852 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -48.971 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: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -573.149643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.149643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.687164 (E_RNA) where: Base-Base interactions energy: -424.812 where: short stacking energy: -162.696 Base-Backbone interact. energy: -0.001 local terms energy: -148.873797 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -574.436284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.436284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.675068 (E_RNA) where: Base-Base interactions energy: -419.527 where: short stacking energy: -161.249 Base-Backbone interact. energy: -0.001 local terms energy: -158.138262 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.992 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -561.931191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.931191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.164057 (E_RNA) where: Base-Base interactions energy: -415.307 where: short stacking energy: -162.084 Base-Backbone interact. energy: 0.379 local terms energy: -147.236679 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -47.109 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: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -481.888453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.888453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.902108 (E_RNA) where: Base-Base interactions energy: -367.430 where: short stacking energy: -138.473 Base-Backbone interact. energy: 0.564 local terms energy: -144.035885 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -43.590 Dist. restrs. and SS energy: 29.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -490.931743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.931743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.306121 (E_RNA) where: Base-Base interactions energy: -363.373 where: short stacking energy: -133.503 Base-Backbone interact. energy: 3.277 local terms energy: -134.069718 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -39.819 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.860 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -614.697309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.697309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.841033 (E_RNA) where: Base-Base interactions energy: -439.379 where: short stacking energy: -171.969 Base-Backbone interact. energy: -0.002 local terms energy: -175.460783 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -52.873 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: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -601.293451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.293451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.437605 (E_RNA) where: Base-Base interactions energy: -437.647 where: short stacking energy: -165.975 Base-Backbone interact. energy: -0.005 local terms energy: -163.786154 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -597.630411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.630411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.916505 (E_RNA) where: Base-Base interactions energy: -440.295 where: short stacking energy: -168.882 Base-Backbone interact. energy: -0.048 local terms energy: -157.573650 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -51.826 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: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -588.963962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.963962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.173259 (E_RNA) where: Base-Base interactions energy: -436.463 where: short stacking energy: -169.431 Base-Backbone interact. energy: -0.006 local terms energy: -152.704541 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -49.434 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: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -580.163894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.163894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.372325 (E_RNA) where: Base-Base interactions energy: -430.213 where: short stacking energy: -161.830 Base-Backbone interact. energy: -0.051 local terms energy: -150.108221 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -49.338 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: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -577.512024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.512024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.792396 (E_RNA) where: Base-Base interactions energy: -428.795 where: short stacking energy: -163.992 Base-Backbone interact. energy: -0.003 local terms energy: -148.995161 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -48.819 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: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -564.760797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.760797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.068976 (E_RNA) where: Base-Base interactions energy: -426.384 where: short stacking energy: -169.578 Base-Backbone interact. energy: -0.005 local terms energy: -139.209165 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -556.862373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.862373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.010361 (E_RNA) where: Base-Base interactions energy: -427.030 where: short stacking energy: -162.909 Base-Backbone interact. energy: -0.001 local terms energy: -130.852260 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -529.527781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.527781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.842580 (E_RNA) where: Base-Base interactions energy: -392.477 where: short stacking energy: -145.834 Base-Backbone interact. energy: -1.064 local terms energy: -136.881349 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -40.033 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -485.836684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.836684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.334203 (E_RNA) where: Base-Base interactions energy: -379.102 where: short stacking energy: -146.660 Base-Backbone interact. energy: -0.002 local terms energy: -134.230803 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -45.536 Dist. restrs. and SS energy: 27.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -606.855110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.855110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.974628 (E_RNA) where: Base-Base interactions energy: -443.878 where: short stacking energy: -169.607 Base-Backbone interact. energy: -0.000 local terms energy: -163.096682 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -51.327 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: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -607.176406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.176406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.492784 (E_RNA) where: Base-Base interactions energy: -441.085 where: short stacking energy: -169.679 Base-Backbone interact. energy: -0.001 local terms energy: -166.407117 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -50.838 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: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -589.224218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.224218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.402475 (E_RNA) where: Base-Base interactions energy: -440.470 where: short stacking energy: -168.647 Base-Backbone interact. energy: -0.124 local terms energy: -148.808955 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -50.258 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: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -595.348993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.348993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.564294 (E_RNA) where: Base-Base interactions energy: -434.390 where: short stacking energy: -168.360 Base-Backbone interact. energy: -0.001 local terms energy: -161.173035 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -49.945 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: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -587.459418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.459418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.198301 (E_RNA) where: Base-Base interactions energy: -422.048 where: short stacking energy: -166.789 Base-Backbone interact. energy: -0.000 local terms energy: -166.150081 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -48.574 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: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -565.713467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.713467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.136348 (E_RNA) where: Base-Base interactions energy: -421.184 where: short stacking energy: -160.338 Base-Backbone interact. energy: -0.103 local terms energy: -146.532571 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -574.691036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.691036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.555979 (E_RNA) where: Base-Base interactions energy: -414.757 where: short stacking energy: -162.473 Base-Backbone interact. energy: -0.001 local terms energy: -160.797938 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -567.646154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.646154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.422989 (E_RNA) where: Base-Base interactions energy: -414.515 where: short stacking energy: -155.514 Base-Backbone interact. energy: -0.001 local terms energy: -154.002774 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -501.534534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.534534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.238418 (E_RNA) where: Base-Base interactions energy: -369.806 where: short stacking energy: -136.061 Base-Backbone interact. energy: -1.968 local terms energy: -134.621497 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 4.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -462.249752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.249752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.533729 (E_RNA) where: Base-Base interactions energy: -363.995 where: short stacking energy: -142.824 Base-Backbone interact. energy: 0.321 local terms energy: -124.860032 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -46.193 Dist. restrs. and SS energy: 26.284 (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: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -605.111132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.111132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.343645 (E_RNA) where: Base-Base interactions energy: -444.315 where: short stacking energy: -171.624 Base-Backbone interact. energy: -0.002 local terms energy: -161.026823 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -49.164 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: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -606.520385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.520385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.742861 (E_RNA) where: Base-Base interactions energy: -446.479 where: short stacking energy: -173.561 Base-Backbone interact. energy: -0.001 local terms energy: -160.263058 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -602.401545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.401545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.651234 (E_RNA) where: Base-Base interactions energy: -433.329 where: short stacking energy: -167.247 Base-Backbone interact. energy: -0.000 local terms energy: -169.321851 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -49.414 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: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -578.829238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.829238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.088286 (E_RNA) where: Base-Base interactions energy: -431.306 where: short stacking energy: -167.893 Base-Backbone interact. energy: -0.008 local terms energy: -147.773736 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -48.474 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: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -581.571875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.571875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.091162 (E_RNA) where: Base-Base interactions energy: -429.789 where: short stacking energy: -167.436 Base-Backbone interact. energy: -0.050 local terms energy: -152.251630 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -50.020 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: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -570.915437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.915437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.095581 (E_RNA) where: Base-Base interactions energy: -419.982 where: short stacking energy: -160.886 Base-Backbone interact. energy: -0.239 local terms energy: -150.874489 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -573.253806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.253806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.737331 (E_RNA) where: Base-Base interactions energy: -424.753 where: short stacking energy: -164.206 Base-Backbone interact. energy: -0.002 local terms energy: -148.981459 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -566.789939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.789939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.349594 (E_RNA) where: Base-Base interactions energy: -414.444 where: short stacking energy: -163.988 Base-Backbone interact. energy: -0.002 local terms energy: -152.903355 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -48.090 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: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -497.077870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.077870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.105262 (E_RNA) where: Base-Base interactions energy: -382.564 where: short stacking energy: -152.712 Base-Backbone interact. energy: -0.160 local terms energy: -141.381741 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 27.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -490.433885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.433885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.745652 (E_RNA) where: Base-Base interactions energy: -376.983 where: short stacking energy: -137.538 Base-Backbone interact. energy: 2.354 local terms energy: -117.808360 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -612.020483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.020483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.291951 (E_RNA) where: Base-Base interactions energy: -444.727 where: short stacking energy: -172.034 Base-Backbone interact. energy: -0.001 local terms energy: -167.563762 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -53.014 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: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -608.145598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.145598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.180806 (E_RNA) where: Base-Base interactions energy: -441.194 where: short stacking energy: -171.359 Base-Backbone interact. energy: -0.579 local terms energy: -166.408746 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -51.407 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: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -595.540472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.540472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.632769 (E_RNA) where: Base-Base interactions energy: -445.545 where: short stacking energy: -173.689 Base-Backbone interact. energy: -0.001 local terms energy: -150.087064 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -48.238 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: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -595.399207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.399207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.827023 (E_RNA) where: Base-Base interactions energy: -429.153 where: short stacking energy: -169.365 Base-Backbone interact. energy: -0.163 local terms energy: -166.575200 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -587.385180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.385180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.979555 (E_RNA) where: Base-Base interactions energy: -428.050 where: short stacking energy: -169.624 Base-Backbone interact. energy: -0.138 local terms energy: -159.791424 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -576.877996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.877996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.216073 (E_RNA) where: Base-Base interactions energy: -417.455 where: short stacking energy: -159.343 Base-Backbone interact. energy: -0.001 local terms energy: -159.760058 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -47.825 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: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -576.250083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.250083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.584226 (E_RNA) where: Base-Base interactions energy: -435.080 where: short stacking energy: -169.187 Base-Backbone interact. energy: -0.003 local terms energy: -141.501073 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -49.216 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: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -565.652486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.652486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.774856 (E_RNA) where: Base-Base interactions energy: -418.074 where: short stacking energy: -162.582 Base-Backbone interact. energy: -0.008 local terms energy: -147.692012 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -49.112 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: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -492.161175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.161175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.259459 (E_RNA) where: Base-Base interactions energy: -391.738 where: short stacking energy: -153.605 Base-Backbone interact. energy: -0.005 local terms energy: -127.516504 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -45.032 Dist. restrs. and SS energy: 27.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -494.527721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.527721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.481505 (E_RNA) where: Base-Base interactions energy: -364.802 where: short stacking energy: -130.430 Base-Backbone interact. energy: -0.024 local terms energy: -133.655387 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 3.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -612.729393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.729393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.028519 (E_RNA) where: Base-Base interactions energy: -447.938 where: short stacking energy: -176.261 Base-Backbone interact. energy: -0.001 local terms energy: -165.089849 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -51.697 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -603.440241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.440241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.859804 (E_RNA) where: Base-Base interactions energy: -440.401 where: short stacking energy: -172.651 Base-Backbone interact. energy: -0.002 local terms energy: -163.456647 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -48.054 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: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -596.421035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.421035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.728243 (E_RNA) where: Base-Base interactions energy: -435.146 where: short stacking energy: -166.752 Base-Backbone interact. energy: -0.041 local terms energy: -161.541492 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -587.845715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.845715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.051447 (E_RNA) where: Base-Base interactions energy: -430.579 where: short stacking energy: -165.430 Base-Backbone interact. energy: -0.000 local terms energy: -157.874386 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -579.677474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.677474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.937566 (E_RNA) where: Base-Base interactions energy: -433.604 where: short stacking energy: -166.807 Base-Backbone interact. energy: -0.001 local terms energy: -146.332851 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -46.113 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: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -585.183547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.183547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.562280 (E_RNA) where: Base-Base interactions energy: -431.916 where: short stacking energy: -165.574 Base-Backbone interact. energy: -0.003 local terms energy: -153.644096 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -50.842 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: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -559.633741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.633741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.049243 (E_RNA) where: Base-Base interactions energy: -415.140 where: short stacking energy: -157.581 Base-Backbone interact. energy: -0.162 local terms energy: -145.664681 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -559.789519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.789519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.579559 (E_RNA) where: Base-Base interactions energy: -419.325 where: short stacking energy: -161.922 Base-Backbone interact. energy: -0.001 local terms energy: -141.253563 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -478.639673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.639673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.263137 (E_RNA) where: Base-Base interactions energy: -354.458 where: short stacking energy: -129.568 Base-Backbone interact. energy: -1.225 local terms energy: -123.580179 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -468.877307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.877307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.782222 (E_RNA) where: Base-Base interactions energy: -371.156 where: short stacking energy: -143.838 Base-Backbone interact. energy: -0.581 local terms energy: -125.044670 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -41.152 Dist. restrs. and SS energy: 27.905 (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: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -610.260074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.260074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.593539 (E_RNA) where: Base-Base interactions energy: -449.784 where: short stacking energy: -173.761 Base-Backbone interact. energy: -0.000 local terms energy: -160.809579 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -606.031875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.031875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.112366 (E_RNA) where: Base-Base interactions energy: -440.158 where: short stacking energy: -169.983 Base-Backbone interact. energy: -0.123 local terms energy: -165.831263 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -50.140 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: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -589.704598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.704598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.952317 (E_RNA) where: Base-Base interactions energy: -431.041 where: short stacking energy: -165.316 Base-Backbone interact. energy: -0.002 local terms energy: -159.089458 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -587.550100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.550100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.666543 (E_RNA) where: Base-Base interactions energy: -433.362 where: short stacking energy: -166.300 Base-Backbone interact. energy: -0.003 local terms energy: -154.302030 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -589.377706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.377706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.492012 (E_RNA) where: Base-Base interactions energy: -436.400 where: short stacking energy: -167.173 Base-Backbone interact. energy: -0.239 local terms energy: -153.656892 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -570.463289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.463289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.096760 (E_RNA) where: Base-Base interactions energy: -431.702 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.002 local terms energy: -139.392708 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -13.460 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -48.489 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: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -562.266106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.266106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.709285 (E_RNA) where: Base-Base interactions energy: -421.595 where: short stacking energy: -160.271 Base-Backbone interact. energy: -0.001 local terms energy: -142.180861 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -564.431957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.431957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.134878 (E_RNA) where: Base-Base interactions energy: -423.118 where: short stacking energy: -165.114 Base-Backbone interact. energy: -0.294 local terms energy: -141.722652 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -48.409 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: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -489.943698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.943698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.922670 (E_RNA) where: Base-Base interactions energy: -363.668 where: short stacking energy: -130.856 Base-Backbone interact. energy: -1.105 local terms energy: -131.150056 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -37.117 Dist. restrs. and SS energy: 5.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -487.789615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.789615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.602866 (E_RNA) where: Base-Base interactions energy: -377.143 where: short stacking energy: -153.052 Base-Backbone interact. energy: -0.003 local terms energy: -136.456888 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 25.813 (S_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: 312 Temperature: 0.900000 Total energy: -608.727938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.727938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.111167 (E_RNA) where: Base-Base interactions energy: -437.680 where: short stacking energy: -167.570 Base-Backbone interact. energy: -0.002 local terms energy: -171.429128 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -51.659 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: 2, replica: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -605.963292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.963292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.084188 (E_RNA) where: Base-Base interactions energy: -434.894 where: short stacking energy: -169.458 Base-Backbone interact. energy: -0.001 local terms energy: -171.188695 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -593.058207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.058207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.201752 (E_RNA) where: Base-Base interactions energy: -436.224 where: short stacking energy: -166.669 Base-Backbone interact. energy: -0.126 local terms energy: -156.852259 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -574.104689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.104689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.789790 (E_RNA) where: Base-Base interactions energy: -425.224 where: short stacking energy: -161.636 Base-Backbone interact. energy: -0.039 local terms energy: -149.527552 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -48.663 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: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -573.462041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.462041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.510527 (E_RNA) where: Base-Base interactions energy: -425.512 where: short stacking energy: -159.176 Base-Backbone interact. energy: -0.002 local terms energy: -147.996532 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -46.575 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: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -575.486534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.486534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.831276 (E_RNA) where: Base-Base interactions energy: -423.607 where: short stacking energy: -162.827 Base-Backbone interact. energy: -0.043 local terms energy: -152.180950 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -568.924788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.924788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.999750 (E_RNA) where: Base-Base interactions energy: -413.451 where: short stacking energy: -160.467 Base-Backbone interact. energy: -0.000 local terms energy: -155.548537 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -46.717 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: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -558.738593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.738593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.566614 (E_RNA) where: Base-Base interactions energy: -415.018 where: short stacking energy: -161.408 Base-Backbone interact. energy: -0.004 local terms energy: -144.971580 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -509.694218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.694218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.455890 (E_RNA) where: Base-Base interactions energy: -398.604 where: short stacking energy: -162.384 Base-Backbone interact. energy: -0.003 local terms energy: -139.848655 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: 28.762 (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: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -485.906983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.906983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.385209 (E_RNA) where: Base-Base interactions energy: -356.841 where: short stacking energy: -123.273 Base-Backbone interact. energy: 0.391 local terms energy: -134.342019 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 4.478 (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: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -600.714712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.714712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.842553 (E_RNA) where: Base-Base interactions energy: -440.218 where: short stacking energy: -169.502 Base-Backbone interact. energy: -0.000 local terms energy: -160.624721 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -596.463759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.463759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.982012 (E_RNA) where: Base-Base interactions energy: -439.461 where: short stacking energy: -173.160 Base-Backbone interact. energy: -0.001 local terms energy: -157.520112 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -598.301018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.301018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.686757 (E_RNA) where: Base-Base interactions energy: -434.224 where: short stacking energy: -169.093 Base-Backbone interact. energy: -0.002 local terms energy: -164.460370 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -586.932679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.932679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.274191 (E_RNA) where: Base-Base interactions energy: -429.362 where: short stacking energy: -167.068 Base-Backbone interact. energy: -0.004 local terms energy: -157.908174 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -584.271823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.271823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.398885 (E_RNA) where: Base-Base interactions energy: -428.657 where: short stacking energy: -162.150 Base-Backbone interact. energy: -0.004 local terms energy: -155.738720 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -48.318 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: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -569.573502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.573502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.787521 (E_RNA) where: Base-Base interactions energy: -418.200 where: short stacking energy: -161.111 Base-Backbone interact. energy: -0.042 local terms energy: -151.545831 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -45.208 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -564.162973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.162973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.274285 (E_RNA) where: Base-Base interactions energy: -425.007 where: short stacking energy: -161.155 Base-Backbone interact. energy: -0.005 local terms energy: -139.261975 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -559.268937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.268937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.348132 (E_RNA) where: Base-Base interactions energy: -409.618 where: short stacking energy: -161.000 Base-Backbone interact. energy: -0.009 local terms energy: -149.720467 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -498.736864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.736864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.444210 (E_RNA) where: Base-Base interactions energy: -378.364 where: short stacking energy: -150.785 Base-Backbone interact. energy: -0.007 local terms energy: -147.074052 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 26.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -496.572487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.572487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.050650 (E_RNA) where: Base-Base interactions energy: -373.476 where: short stacking energy: -142.666 Base-Backbone interact. energy: 0.515 local terms energy: -127.089417 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -38.000 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: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -610.324522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.324522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.589575 (E_RNA) where: Base-Base interactions energy: -447.658 where: short stacking energy: -176.003 Base-Backbone interact. energy: -0.005 local terms energy: -162.926489 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -49.285 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: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -600.549631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.549631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.734417 (E_RNA) where: Base-Base interactions energy: -439.534 where: short stacking energy: -175.677 Base-Backbone interact. energy: -0.307 local terms energy: -160.893575 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -600.383730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.383730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.620413 (E_RNA) where: Base-Base interactions energy: -434.679 where: short stacking energy: -164.598 Base-Backbone interact. energy: -0.006 local terms energy: -165.935415 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -591.606277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.606277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.796354 (E_RNA) where: Base-Base interactions energy: -426.626 where: short stacking energy: -169.207 Base-Backbone interact. energy: -0.004 local terms energy: -165.167220 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -582.350632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.350632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.461321 (E_RNA) where: Base-Base interactions energy: -425.085 where: short stacking energy: -163.973 Base-Backbone interact. energy: -0.002 local terms energy: -157.374469 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -50.310 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: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -577.212146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.212146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.980896 (E_RNA) where: Base-Base interactions energy: -423.880 where: short stacking energy: -164.257 Base-Backbone interact. energy: -0.583 local terms energy: -153.518166 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -563.452049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.452049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.722840 (E_RNA) where: Base-Base interactions energy: -418.105 where: short stacking energy: -161.141 Base-Backbone interact. energy: -0.001 local terms energy: -146.352470 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -560.258939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.258939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.560648 (E_RNA) where: Base-Base interactions energy: -420.758 where: short stacking energy: -162.170 Base-Backbone interact. energy: -0.004 local terms energy: -139.798844 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -11.962 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -496.161544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.161544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.865588 (E_RNA) where: Base-Base interactions energy: -363.242 where: short stacking energy: -135.452 Base-Backbone interact. energy: 2.747 local terms energy: -137.369659 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -38.616 Dist. restrs. and SS energy: 1.704 (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: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -491.897750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.897750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.029036 (E_RNA) where: Base-Base interactions energy: -376.086 where: short stacking energy: -145.971 Base-Backbone interact. energy: -0.600 local terms energy: -144.342426 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 29.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -607.718788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.718788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.164012 (E_RNA) where: Base-Base interactions energy: -444.035 where: short stacking energy: -174.889 Base-Backbone interact. energy: -0.007 local terms energy: -164.121403 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -49.935 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: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -596.715208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.715208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.080909 (E_RNA) where: Base-Base interactions energy: -439.686 where: short stacking energy: -171.202 Base-Backbone interact. energy: -0.000 local terms energy: -157.394469 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -597.759103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.759103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.812148 (E_RNA) where: Base-Base interactions energy: -443.825 where: short stacking energy: -172.352 Base-Backbone interact. energy: -0.003 local terms energy: -153.984866 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -50.287 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: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -585.711114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.711114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.811381 (E_RNA) where: Base-Base interactions energy: -426.562 where: short stacking energy: -159.979 Base-Backbone interact. energy: -0.740 local terms energy: -158.509433 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -581.864314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.864314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.256105 (E_RNA) where: Base-Base interactions energy: -426.746 where: short stacking energy: -168.424 Base-Backbone interact. energy: -0.004 local terms energy: -155.505590 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -50.783 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: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -574.878060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.878060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.291841 (E_RNA) where: Base-Base interactions energy: -427.489 where: short stacking energy: -159.146 Base-Backbone interact. energy: -0.001 local terms energy: -148.171922 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -564.140382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.140382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.593627 (E_RNA) where: Base-Base interactions energy: -409.433 where: short stacking energy: -158.701 Base-Backbone interact. energy: -0.001 local terms energy: -155.159718 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -563.900317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.900317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.965167 (E_RNA) where: Base-Base interactions energy: -415.809 where: short stacking energy: -163.065 Base-Backbone interact. energy: -0.003 local terms energy: -149.294379 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 1.065 (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: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -500.139945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.139945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.154639 (E_RNA) where: Base-Base interactions energy: -375.065 where: short stacking energy: -139.031 Base-Backbone interact. energy: 0.655 local terms energy: -126.900735 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -39.461 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -490.463143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.463143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.333406 (E_RNA) where: Base-Base interactions energy: -374.791 where: short stacking energy: -153.744 Base-Backbone interact. energy: -0.005 local terms energy: -143.714294 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: 27.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -610.254174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.254174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.547214 (E_RNA) where: Base-Base interactions energy: -444.215 where: short stacking energy: -172.403 Base-Backbone interact. energy: -0.124 local terms energy: -166.209075 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -50.952 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: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -588.694755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.694755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.167910 (E_RNA) where: Base-Base interactions energy: -436.570 where: short stacking energy: -167.729 Base-Backbone interact. energy: -0.001 local terms energy: -152.597167 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -590.370554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.370554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.576200 (E_RNA) where: Base-Base interactions energy: -443.783 where: short stacking energy: -172.785 Base-Backbone interact. energy: -0.002 local terms energy: -146.791574 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -48.847 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: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -596.056447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.056447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.424270 (E_RNA) where: Base-Base interactions energy: -432.667 where: short stacking energy: -169.891 Base-Backbone interact. energy: -0.001 local terms energy: -163.756184 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -51.219 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: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -573.281219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.281219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.706007 (E_RNA) where: Base-Base interactions energy: -423.830 where: short stacking energy: -162.998 Base-Backbone interact. energy: -0.002 local terms energy: -151.395772 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -570.623549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.623549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.864046 (E_RNA) where: Base-Base interactions energy: -426.184 where: short stacking energy: -165.782 Base-Backbone interact. energy: -0.011 local terms energy: -144.669419 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -571.678341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.678341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.975019 (E_RNA) where: Base-Base interactions energy: -430.774 where: short stacking energy: -169.717 Base-Backbone interact. energy: -0.023 local terms energy: -141.177738 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -560.757093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.757093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.244521 (E_RNA) where: Base-Base interactions energy: -410.614 where: short stacking energy: -156.734 Base-Backbone interact. energy: -0.014 local terms energy: -150.615886 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -47.576 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: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -497.336337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.336337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.848957 (E_RNA) where: Base-Base interactions energy: -387.792 where: short stacking energy: -147.023 Base-Backbone interact. energy: -0.042 local terms energy: -136.015423 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 26.513 (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: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -499.310036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.310036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.717582 (E_RNA) where: Base-Base interactions energy: -374.524 where: short stacking energy: -137.817 Base-Backbone interact. energy: -0.103 local terms energy: -131.763963 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 6.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -613.240245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.240245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.520363 (E_RNA) where: Base-Base interactions energy: -443.842 where: short stacking energy: -170.605 Base-Backbone interact. energy: -0.003 local terms energy: -169.675860 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -32.847 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -51.801 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: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -597.607591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.607591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.721677 (E_RNA) where: Base-Base interactions energy: -447.754 where: short stacking energy: -171.596 Base-Backbone interact. energy: -0.001 local terms energy: -149.966539 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -49.283 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: 317 Temperature: 1.000000 Total energy: -590.984882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.984882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.137038 (E_RNA) where: Base-Base interactions energy: -435.218 where: short stacking energy: -167.526 Base-Backbone interact. energy: -0.001 local terms energy: -155.918276 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -46.526 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -575.236915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.236915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.593244 (E_RNA) where: Base-Base interactions energy: -426.610 where: short stacking energy: -164.646 Base-Backbone interact. energy: -0.023 local terms energy: -149.588317 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -593.033444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.033444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.180745 (E_RNA) where: Base-Base interactions energy: -430.727 where: short stacking energy: -167.508 Base-Backbone interact. energy: -0.000 local terms energy: -162.452966 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -49.151 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: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -575.966878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.966878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.230109 (E_RNA) where: Base-Base interactions energy: -429.920 where: short stacking energy: -163.542 Base-Backbone interact. energy: -0.001 local terms energy: -146.309431 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -45.832 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: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -561.185689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.185689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.535817 (E_RNA) where: Base-Base interactions energy: -413.635 where: short stacking energy: -153.989 Base-Backbone interact. energy: -0.005 local terms energy: -147.896109 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -45.966 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: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -500.846840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.846840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.524272 (E_RNA) where: Base-Base interactions energy: -384.626 where: short stacking energy: -150.230 Base-Backbone interact. energy: -0.001 local terms energy: -142.006184 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 25.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -562.027923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.027923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.236994 (E_RNA) where: Base-Base interactions energy: -407.720 where: short stacking energy: -158.672 Base-Backbone interact. energy: -0.005 local terms energy: -154.512009 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -492.080912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.080912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.019945 (E_RNA) where: Base-Base interactions energy: -370.033 where: short stacking energy: -134.806 Base-Backbone interact. energy: -0.326 local terms energy: -124.071719 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -40.725 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -603.351066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.351066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.418075 (E_RNA) where: Base-Base interactions energy: -448.427 where: short stacking energy: -177.834 Base-Backbone interact. energy: -0.002 local terms energy: -154.990014 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -595.591028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.591028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.729491 (E_RNA) where: Base-Base interactions energy: -442.964 where: short stacking energy: -169.403 Base-Backbone interact. energy: -0.006 local terms energy: -152.759725 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -50.589 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: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -595.871151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.871151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.121440 (E_RNA) where: Base-Base interactions energy: -430.307 where: short stacking energy: -163.806 Base-Backbone interact. energy: -0.029 local terms energy: -166.331402 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -579.716825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.716825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.978657 (E_RNA) where: Base-Base interactions energy: -433.309 where: short stacking energy: -168.615 Base-Backbone interact. energy: -0.004 local terms energy: -146.666041 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -580.556215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.556215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.028533 (E_RNA) where: Base-Base interactions energy: -431.794 where: short stacking energy: -170.896 Base-Backbone interact. energy: -0.280 local terms energy: -148.954371 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -582.107445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.107445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.455427 (E_RNA) where: Base-Base interactions energy: -429.881 where: short stacking energy: -166.653 Base-Backbone interact. energy: -0.175 local terms energy: -152.399344 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -47.558 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: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -576.710573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.710573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.190813 (E_RNA) where: Base-Base interactions energy: -424.129 where: short stacking energy: -165.925 Base-Backbone interact. energy: -0.001 local terms energy: -153.060560 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -50.593 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: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -518.193734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.193734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.257922 (E_RNA) where: Base-Base interactions energy: -407.151 where: short stacking energy: -166.980 Base-Backbone interact. energy: -0.002 local terms energy: -138.765946 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 27.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -557.711846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.711846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.894323 (E_RNA) where: Base-Base interactions energy: -414.977 where: short stacking energy: -158.970 Base-Backbone interact. energy: -0.004 local terms energy: -142.951819 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -482.843328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.843328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.499907 (E_RNA) where: Base-Base interactions energy: -359.991 where: short stacking energy: -139.531 Base-Backbone interact. energy: 0.094 local terms energy: -127.602354 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -603.421896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.421896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.513785 (E_RNA) where: Base-Base interactions energy: -440.761 where: short stacking energy: -177.080 Base-Backbone interact. energy: -0.017 local terms energy: -162.736411 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -51.020 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: 319 Temperature: 0.950000 Total energy: -600.031575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.031575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.194376 (E_RNA) where: Base-Base interactions energy: -433.988 where: short stacking energy: -164.144 Base-Backbone interact. energy: -0.041 local terms energy: -166.164714 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -589.269576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.269576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.421702 (E_RNA) where: Base-Base interactions energy: -436.035 where: short stacking energy: -169.385 Base-Backbone interact. energy: -0.011 local terms energy: -153.376426 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -49.606 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: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -580.835356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.835356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.931269 (E_RNA) where: Base-Base interactions energy: -427.291 where: short stacking energy: -162.324 Base-Backbone interact. energy: -0.000 local terms energy: -153.640380 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -584.561470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.561470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.936627 (E_RNA) where: Base-Base interactions energy: -431.459 where: short stacking energy: -167.442 Base-Backbone interact. energy: -0.211 local terms energy: -153.266234 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -51.961 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: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -581.092068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.092068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.472925 (E_RNA) where: Base-Base interactions energy: -436.350 where: short stacking energy: -168.296 Base-Backbone interact. energy: -0.002 local terms energy: -145.120849 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -49.795 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: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -556.853284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.853284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.035437 (E_RNA) where: Base-Base interactions energy: -421.970 where: short stacking energy: -159.064 Base-Backbone interact. energy: -0.010 local terms energy: -135.055382 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -45.326 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: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -575.340023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.340023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.679852 (E_RNA) where: Base-Base interactions energy: -413.716 where: short stacking energy: -160.321 Base-Backbone interact. energy: -0.009 local terms energy: -161.954856 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -483.076144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.076144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.154820 (E_RNA) where: Base-Base interactions energy: -384.068 where: short stacking energy: -155.035 Base-Backbone interact. energy: -0.221 local terms energy: -132.600085 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -46.469 Dist. restrs. and SS energy: 28.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.735 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -477.060352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.060352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.960564 (E_RNA) where: Base-Base interactions energy: -356.178 where: short stacking energy: -126.741 Base-Backbone interact. energy: 0.660 local terms energy: -124.537960 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -606.872420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.872420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.211841 (E_RNA) where: Base-Base interactions energy: -437.659 where: short stacking energy: -172.126 Base-Backbone interact. energy: -0.006 local terms energy: -169.547468 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -600.843006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.843006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.191147 (E_RNA) where: Base-Base interactions energy: -438.374 where: short stacking energy: -172.899 Base-Backbone interact. energy: -0.001 local terms energy: -162.816355 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -50.018 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: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -586.253868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.253868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.713800 (E_RNA) where: Base-Base interactions energy: -430.664 where: short stacking energy: -168.183 Base-Backbone interact. energy: -0.158 local terms energy: -155.892329 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -48.371 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: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -594.006791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.006791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.273607 (E_RNA) where: Base-Base interactions energy: -440.877 where: short stacking energy: -171.342 Base-Backbone interact. energy: -0.112 local terms energy: -154.502046 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -585.893231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.893231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.068530 (E_RNA) where: Base-Base interactions energy: -437.719 where: short stacking energy: -165.884 Base-Backbone interact. energy: -0.001 local terms energy: -148.347974 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -582.333533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.333533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.553608 (E_RNA) where: Base-Base interactions energy: -423.821 where: short stacking energy: -162.654 Base-Backbone interact. energy: -0.007 local terms energy: -158.725279 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -49.917 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: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -568.087010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.087010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.504591 (E_RNA) where: Base-Base interactions energy: -414.164 where: short stacking energy: -159.254 Base-Backbone interact. energy: -0.003 local terms energy: -154.337854 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -47.033 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: 320 Temperature: 1.250000 Total energy: -555.940116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.940116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.355259 (E_RNA) where: Base-Base interactions energy: -412.827 where: short stacking energy: -159.230 Base-Backbone interact. energy: -0.243 local terms energy: -143.285268 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -47.764 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: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -493.997880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.997880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.592615 (E_RNA) where: Base-Base interactions energy: -365.242 where: short stacking energy: -137.941 Base-Backbone interact. energy: 0.442 local terms energy: -136.792403 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 7.595 (S_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: 320 Temperature: 1.350000 Total energy: -500.668727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.668727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.556849 (E_RNA) where: Base-Base interactions energy: -386.841 where: short stacking energy: -156.383 Base-Backbone interact. energy: -0.015 local terms energy: -140.700725 where: bonds (distance) C4'-P energy: -13.057 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 26.888 (S_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: 321 Temperature: 0.900000 Total energy: -610.448595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.448595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.627709 (E_RNA) where: Base-Base interactions energy: -448.825 where: short stacking energy: -174.673 Base-Backbone interact. energy: -0.003 local terms energy: -161.799711 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -605.029696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.029696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.119349 (E_RNA) where: Base-Base interactions energy: -444.873 where: short stacking energy: -172.385 Base-Backbone interact. energy: -0.003 local terms energy: -160.243204 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -50.731 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: 321 Temperature: 1.000000 Total energy: -591.322398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.322398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.519607 (E_RNA) where: Base-Base interactions energy: -432.654 where: short stacking energy: -164.719 Base-Backbone interact. energy: 1.793 local terms energy: -160.658402 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -50.003 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: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -582.345021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.345021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.605500 (E_RNA) where: Base-Base interactions energy: -429.131 where: short stacking energy: -163.286 Base-Backbone interact. energy: -0.001 local terms energy: -153.811562 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -582.055299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.055299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.517692 (E_RNA) where: Base-Base interactions energy: -434.341 where: short stacking energy: -167.953 Base-Backbone interact. energy: -0.001 local terms energy: -148.175885 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -580.025604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.025604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.442528 (E_RNA) where: Base-Base interactions energy: -426.388 where: short stacking energy: -164.175 Base-Backbone interact. energy: -0.007 local terms energy: -155.163279 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -566.011073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.011073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.143633 (E_RNA) where: Base-Base interactions energy: -421.295 where: short stacking energy: -158.239 Base-Backbone interact. energy: -0.070 local terms energy: -144.779290 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -50.630 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: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -557.647016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.647016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.901424 (E_RNA) where: Base-Base interactions energy: -411.451 where: short stacking energy: -156.697 Base-Backbone interact. energy: -0.002 local terms energy: -146.448603 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -48.064 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: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -493.421098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.421098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.354027 (E_RNA) where: Base-Base interactions energy: -365.294 where: short stacking energy: -134.426 Base-Backbone interact. energy: 2.641 local terms energy: -135.053490 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: 3.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -488.100348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.100348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.507701 (E_RNA) where: Base-Base interactions energy: -381.365 where: short stacking energy: -154.848 Base-Backbone interact. energy: 1.380 local terms energy: -136.479539 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -45.912 Dist. restrs. and SS energy: 27.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -609.273704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.273704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.439521 (E_RNA) where: Base-Base interactions energy: -441.920 where: short stacking energy: -169.099 Base-Backbone interact. energy: -0.000 local terms energy: -167.519827 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -49.540 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: 322 Temperature: 0.950000 Total energy: -605.842410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.842410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.112698 (E_RNA) where: Base-Base interactions energy: -441.404 where: short stacking energy: -174.659 Base-Backbone interact. energy: -0.041 local terms energy: -164.667220 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -593.303852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.303852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.448319 (E_RNA) where: Base-Base interactions energy: -434.779 where: short stacking energy: -165.203 Base-Backbone interact. energy: -0.049 local terms energy: -158.619983 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -587.184236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.184236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.695165 (E_RNA) where: Base-Base interactions energy: -434.596 where: short stacking energy: -165.952 Base-Backbone interact. energy: -0.005 local terms energy: -153.094476 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -48.877 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: 322 Temperature: 1.100000 Total energy: -575.549418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.549418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.685045 (E_RNA) where: Base-Base interactions energy: -422.185 where: short stacking energy: -163.581 Base-Backbone interact. energy: -0.052 local terms energy: -154.223440 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -574.463085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.463085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.766424 (E_RNA) where: Base-Base interactions energy: -423.095 where: short stacking energy: -162.811 Base-Backbone interact. energy: -0.005 local terms energy: -151.666673 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -569.099314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.099314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.452057 (E_RNA) where: Base-Base interactions energy: -423.062 where: short stacking energy: -164.511 Base-Backbone interact. energy: -0.003 local terms energy: -146.387963 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -553.610480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.610480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.938014 (E_RNA) where: Base-Base interactions energy: -398.855 where: short stacking energy: -153.484 Base-Backbone interact. energy: -0.290 local terms energy: -154.793463 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -493.550833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.550833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.539914 (E_RNA) where: Base-Base interactions energy: -369.202 where: short stacking energy: -147.120 Base-Backbone interact. energy: -0.630 local terms energy: -148.045827 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -44.548 Dist. restrs. and SS energy: 23.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -494.788748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.788748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.414734 (E_RNA) where: Base-Base interactions energy: -372.012 where: short stacking energy: -138.960 Base-Backbone interact. energy: 1.645 local terms energy: -125.048698 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -39.240 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: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -607.852133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.852133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.949989 (E_RNA) where: Base-Base interactions energy: -444.710 where: short stacking energy: -173.331 Base-Backbone interact. energy: -0.001 local terms energy: -163.239024 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -600.420182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.420182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.611630 (E_RNA) where: Base-Base interactions energy: -444.856 where: short stacking energy: -173.360 Base-Backbone interact. energy: -0.044 local terms energy: -155.711026 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -49.575 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: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -589.305990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.305990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.399849 (E_RNA) where: Base-Base interactions energy: -432.345 where: short stacking energy: -169.574 Base-Backbone interact. energy: -0.006 local terms energy: -157.518592 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -579.417848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.417848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.651474 (E_RNA) where: Base-Base interactions energy: -423.555 where: short stacking energy: -160.549 Base-Backbone interact. energy: -0.346 local terms energy: -155.750524 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -50.212 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: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -579.203245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.203245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.413233 (E_RNA) where: Base-Base interactions energy: -427.825 where: short stacking energy: -166.744 Base-Backbone interact. energy: 0.732 local terms energy: -152.586930 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -573.213807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.213807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.586421 (E_RNA) where: Base-Base interactions energy: -426.866 where: short stacking energy: -161.359 Base-Backbone interact. energy: -0.010 local terms energy: -146.710556 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -579.847368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.847368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.187399 (E_RNA) where: Base-Base interactions energy: -427.687 where: short stacking energy: -161.080 Base-Backbone interact. energy: -0.041 local terms energy: -152.458849 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -49.723 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: 323 Temperature: 1.250000 Total energy: -551.824538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.824538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.545940 (E_RNA) where: Base-Base interactions energy: -408.195 where: short stacking energy: -158.496 Base-Backbone interact. energy: -0.012 local terms energy: -144.339369 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -488.844109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.844109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.322690 (E_RNA) where: Base-Base interactions energy: -373.542 where: short stacking energy: -151.547 Base-Backbone interact. energy: 1.123 local terms energy: -144.903232 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 28.479 (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: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -484.578402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.578402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.019915 (E_RNA) where: Base-Base interactions energy: -367.601 where: short stacking energy: -136.585 Base-Backbone interact. energy: 5.362 local terms energy: -122.780468 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -39.156 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: 1, replica: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -616.397549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.397549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.635269 (E_RNA) where: Base-Base interactions energy: -448.214 where: short stacking energy: -172.075 Base-Backbone interact. energy: -0.000 local terms energy: -168.420656 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -52.410 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -600.525964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.525964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.713265 (E_RNA) where: Base-Base interactions energy: -443.029 where: short stacking energy: -168.711 Base-Backbone interact. energy: -0.001 local terms energy: -157.683406 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -50.195 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: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -585.911292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.911292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.355563 (E_RNA) where: Base-Base interactions energy: -428.997 where: short stacking energy: -166.095 Base-Backbone interact. energy: -0.028 local terms energy: -157.330997 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -593.336471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.336471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.674060 (E_RNA) where: Base-Base interactions energy: -429.622 where: short stacking energy: -164.826 Base-Backbone interact. energy: -0.043 local terms energy: -164.715652 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -578.634005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.634005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.979410 (E_RNA) where: Base-Base interactions energy: -416.537 where: short stacking energy: -160.625 Base-Backbone interact. energy: -0.012 local terms energy: -162.430329 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -584.926210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.926210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.275025 (E_RNA) where: Base-Base interactions energy: -433.787 where: short stacking energy: -169.431 Base-Backbone interact. energy: -0.004 local terms energy: -151.484552 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -571.879939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.879939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.200275 (E_RNA) where: Base-Base interactions energy: -423.580 where: short stacking energy: -164.134 Base-Backbone interact. energy: -0.000 local terms energy: -148.619854 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -561.283481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.283481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.444160 (E_RNA) where: Base-Base interactions energy: -410.542 where: short stacking energy: -152.726 Base-Backbone interact. energy: -0.003 local terms energy: -150.899378 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -47.770 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: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -498.967925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.967925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.259806 (E_RNA) where: Base-Base interactions energy: -395.319 where: short stacking energy: -150.971 Base-Backbone interact. energy: 2.202 local terms energy: -132.143054 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 26.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -487.691427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.691427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.125938 (E_RNA) where: Base-Base interactions energy: -360.619 where: short stacking energy: -129.015 Base-Backbone interact. energy: -0.396 local terms energy: -129.110771 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -37.250 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: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -613.631345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.631345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.658921 (E_RNA) where: Base-Base interactions energy: -443.673 where: short stacking energy: -171.119 Base-Backbone interact. energy: -0.004 local terms energy: -169.981633 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -36.869 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -51.223 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: 325 Temperature: 0.950000 Total energy: -605.134378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.134378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.500120 (E_RNA) where: Base-Base interactions energy: -446.865 where: short stacking energy: -174.518 Base-Backbone interact. energy: -0.242 local terms energy: -158.392560 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -591.577211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.577211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.998669 (E_RNA) where: Base-Base interactions energy: -428.264 where: short stacking energy: -164.593 Base-Backbone interact. energy: -0.001 local terms energy: -163.733381 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -589.746375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.746375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.929611 (E_RNA) where: Base-Base interactions energy: -432.658 where: short stacking energy: -166.707 Base-Backbone interact. energy: -0.290 local terms energy: -156.981666 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -50.229 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: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -582.822296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.822296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.918916 (E_RNA) where: Base-Base interactions energy: -424.463 where: short stacking energy: -166.629 Base-Backbone interact. energy: -0.015 local terms energy: -158.440916 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -48.268 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: 325 Temperature: 1.150000 Total energy: -571.258571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.258571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.678597 (E_RNA) where: Base-Base interactions energy: -425.825 where: short stacking energy: -167.992 Base-Backbone interact. energy: -0.004 local terms energy: -145.850309 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -50.139 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: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -566.882544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.882544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.057738 (E_RNA) where: Base-Base interactions energy: -426.647 where: short stacking energy: -164.968 Base-Backbone interact. energy: -0.001 local terms energy: -140.410319 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -565.790374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.790374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.945659 (E_RNA) where: Base-Base interactions energy: -420.540 where: short stacking energy: -158.139 Base-Backbone interact. energy: -0.005 local terms energy: -145.458083 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -503.026899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.026899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.044333 (E_RNA) where: Base-Base interactions energy: -386.213 where: short stacking energy: -151.375 Base-Backbone interact. energy: -0.003 local terms energy: -146.685046 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -46.169 Dist. restrs. and SS energy: 28.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.857 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -521.364004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.364004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.721697 (E_RNA) where: Base-Base interactions energy: -391.835 where: short stacking energy: -145.814 Base-Backbone interact. energy: 1.342 local terms energy: -131.229087 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -39.858 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: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -606.755904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.755904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.872073 (E_RNA) where: Base-Base interactions energy: -442.763 where: short stacking energy: -169.141 Base-Backbone interact. energy: -0.706 local terms energy: -163.403618 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -597.774565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.774565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.210941 (E_RNA) where: Base-Base interactions energy: -434.917 where: short stacking energy: -167.343 Base-Backbone interact. energy: -0.000 local terms energy: -163.293267 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -595.972332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.972332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.110706 (E_RNA) where: Base-Base interactions energy: -436.089 where: short stacking energy: -167.169 Base-Backbone interact. energy: -0.001 local terms energy: -160.020512 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -593.462002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.462002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.523822 (E_RNA) where: Base-Base interactions energy: -437.040 where: short stacking energy: -170.300 Base-Backbone interact. energy: -0.002 local terms energy: -156.482221 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -591.435875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.435875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.982441 (E_RNA) where: Base-Base interactions energy: -434.987 where: short stacking energy: -171.797 Base-Backbone interact. energy: -0.001 local terms energy: -156.993708 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -35.786 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -52.828 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: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -575.426159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.426159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.859785 (E_RNA) where: Base-Base interactions energy: -432.002 where: short stacking energy: -168.603 Base-Backbone interact. energy: 2.150 local terms energy: -146.007063 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -48.510 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: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -564.291245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.291245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.772690 (E_RNA) where: Base-Base interactions energy: -417.174 where: short stacking energy: -165.270 Base-Backbone interact. energy: -0.021 local terms energy: -147.577833 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -566.930613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.930613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.543206 (E_RNA) where: Base-Base interactions energy: -424.499 where: short stacking energy: -160.020 Base-Backbone interact. energy: -0.279 local terms energy: -142.764614 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -511.768569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.768569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.469774 (E_RNA) where: Base-Base interactions energy: -381.990 where: short stacking energy: -143.643 Base-Backbone interact. energy: -0.238 local terms energy: -130.242478 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -38.736 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: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -498.159067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.159067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.769358 (E_RNA) where: Base-Base interactions energy: -384.606 where: short stacking energy: -152.908 Base-Backbone interact. energy: -0.002 local terms energy: -140.161437 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 26.610 (S_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: 327 Temperature: 0.900000 Total energy: -609.091148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.091148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.342041 (E_RNA) where: Base-Base interactions energy: -449.060 where: short stacking energy: -175.532 Base-Backbone interact. energy: -0.166 local terms energy: -160.115997 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -52.265 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -594.034985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.034985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.320224 (E_RNA) where: Base-Base interactions energy: -429.537 where: short stacking energy: -162.178 Base-Backbone interact. energy: -0.005 local terms energy: -164.777535 where: bonds (distance) C4'-P energy: -32.203 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -585.998217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.998217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.137084 (E_RNA) where: Base-Base interactions energy: -426.439 where: short stacking energy: -163.133 Base-Backbone interact. energy: -0.009 local terms energy: -159.689334 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -47.165 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: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -588.649804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.649804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.700247 (E_RNA) where: Base-Base interactions energy: -431.360 where: short stacking energy: -163.771 Base-Backbone interact. energy: -0.000 local terms energy: -157.340043 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -48.039 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: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -590.159114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.159114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.368700 (E_RNA) where: Base-Base interactions energy: -443.398 where: short stacking energy: -175.284 Base-Backbone interact. energy: -0.008 local terms energy: -146.962733 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -50.935 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: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -570.239439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.239439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.394825 (E_RNA) where: Base-Base interactions energy: -416.766 where: short stacking energy: -156.987 Base-Backbone interact. energy: -0.001 local terms energy: -153.627956 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -559.880652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.880652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.548461 (E_RNA) where: Base-Base interactions energy: -417.449 where: short stacking energy: -158.470 Base-Backbone interact. energy: -0.026 local terms energy: -143.862239 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -566.603322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.603322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.065736 (E_RNA) where: Base-Base interactions energy: -417.657 where: short stacking energy: -164.226 Base-Backbone interact. energy: -0.044 local terms energy: -149.364616 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -46.614 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -500.428201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.428201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.708562 (E_RNA) where: Base-Base interactions energy: -382.305 where: short stacking energy: -140.490 Base-Backbone interact. energy: -0.417 local terms energy: -117.987334 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -38.278 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: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -490.855513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.855513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.675539 (E_RNA) where: Base-Base interactions energy: -370.409 where: short stacking energy: -153.120 Base-Backbone interact. energy: -0.003 local terms energy: -146.868292 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 25.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -615.017384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.017384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.236109 (E_RNA) where: Base-Base interactions energy: -456.381 where: short stacking energy: -176.804 Base-Backbone interact. energy: -0.002 local terms energy: -159.052266 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -599.595611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.595611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.936202 (E_RNA) where: Base-Base interactions energy: -442.032 where: short stacking energy: -165.881 Base-Backbone interact. energy: -0.005 local terms energy: -157.899838 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -50.471 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: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -596.663324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.663324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.808206 (E_RNA) where: Base-Base interactions energy: -439.695 where: short stacking energy: -172.261 Base-Backbone interact. energy: -0.000 local terms energy: -157.112900 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -583.939878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.939878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.107874 (E_RNA) where: Base-Base interactions energy: -421.744 where: short stacking energy: -164.804 Base-Backbone interact. energy: -0.238 local terms energy: -162.125120 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -587.113715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.113715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.287826 (E_RNA) where: Base-Base interactions energy: -433.914 where: short stacking energy: -165.599 Base-Backbone interact. energy: -0.001 local terms energy: -153.372604 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -572.425758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.425758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.722064 (E_RNA) where: Base-Base interactions energy: -421.585 where: short stacking energy: -160.973 Base-Backbone interact. energy: -0.003 local terms energy: -154.114143 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.980 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -560.793421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.793421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.944828 (E_RNA) where: Base-Base interactions energy: -425.779 where: short stacking energy: -159.629 Base-Backbone interact. energy: -0.002 local terms energy: -135.748895 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -14.021 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -550.232657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.232657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.976788 (E_RNA) where: Base-Base interactions energy: -418.810 where: short stacking energy: -158.073 Base-Backbone interact. energy: 0.011 local terms energy: -132.258312 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -45.866 Dist. restrs. and SS energy: 0.744 (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: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -494.526966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.526966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.211295 (E_RNA) where: Base-Base interactions energy: -386.835 where: short stacking energy: -158.837 Base-Backbone interact. energy: -0.127 local terms energy: -136.345093 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -14.707 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 27.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -489.504516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.504516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.593158 (E_RNA) where: Base-Base interactions energy: -366.468 where: short stacking energy: -131.214 Base-Backbone interact. energy: 1.625 local terms energy: -128.750485 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: 4.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -609.188501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.188501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.407969 (E_RNA) where: Base-Base interactions energy: -440.769 where: short stacking energy: -174.859 Base-Backbone interact. energy: -0.000 local terms energy: -169.100064 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -604.443124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.443124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.664199 (E_RNA) where: Base-Base interactions energy: -440.892 where: short stacking energy: -170.454 Base-Backbone interact. energy: -0.001 local terms energy: -163.771235 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -50.934 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: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -596.547656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.547656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.110132 (E_RNA) where: Base-Base interactions energy: -434.344 where: short stacking energy: -170.111 Base-Backbone interact. energy: -0.002 local terms energy: -162.764127 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -52.631 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: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -591.105834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.105834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.313424 (E_RNA) where: Base-Base interactions energy: -437.425 where: short stacking energy: -168.000 Base-Backbone interact. energy: -0.124 local terms energy: -153.763893 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -585.990822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.990822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.138352 (E_RNA) where: Base-Base interactions energy: -422.844 where: short stacking energy: -159.672 Base-Backbone interact. energy: -0.239 local terms energy: -163.055209 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -570.147229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.147229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.537321 (E_RNA) where: Base-Base interactions energy: -415.813 where: short stacking energy: -158.163 Base-Backbone interact. energy: 1.060 local terms energy: -155.787936 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -567.522495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.522495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.582532 (E_RNA) where: Base-Base interactions energy: -424.328 where: short stacking energy: -157.808 Base-Backbone interact. energy: -0.006 local terms energy: -143.248838 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -562.351035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.351035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.918864 (E_RNA) where: Base-Base interactions energy: -420.197 where: short stacking energy: -157.469 Base-Backbone interact. energy: -0.001 local terms energy: -142.938907 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -503.491945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.491945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.624960 (E_RNA) where: Base-Base interactions energy: -378.907 where: short stacking energy: -150.190 Base-Backbone interact. energy: -0.013 local terms energy: -152.772831 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 28.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -493.327394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.327394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.704285 (E_RNA) where: Base-Base interactions energy: -369.207 where: short stacking energy: -128.577 Base-Backbone interact. energy: 2.299 local terms energy: -127.796291 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -608.244997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.244997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.364826 (E_RNA) where: Base-Base interactions energy: -446.076 where: short stacking energy: -171.172 Base-Backbone interact. energy: -0.125 local terms energy: -162.164684 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -50.121 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: 330 Temperature: 0.950000 Total energy: -596.325547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.325547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.351881 (E_RNA) where: Base-Base interactions energy: -435.961 where: short stacking energy: -169.728 Base-Backbone interact. energy: -0.219 local terms energy: -160.286565 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -597.702167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.702167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.142565 (E_RNA) where: Base-Base interactions energy: -439.636 where: short stacking energy: -173.927 Base-Backbone interact. energy: -0.041 local terms energy: -158.465181 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -51.932 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: 4, replica: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -596.737839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.737839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.145466 (E_RNA) where: Base-Base interactions energy: -435.026 where: short stacking energy: -169.559 Base-Backbone interact. energy: -0.000 local terms energy: -162.119662 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -52.175 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -577.242174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.242174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.266614 (E_RNA) where: Base-Base interactions energy: -421.003 where: short stacking energy: -160.033 Base-Backbone interact. energy: -0.292 local terms energy: -155.971492 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -570.251321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.251321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.519333 (E_RNA) where: Base-Base interactions energy: -425.302 where: short stacking energy: -164.402 Base-Backbone interact. energy: -0.001 local terms energy: -145.216157 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -47.778 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: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -552.622567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.622567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.242212 (E_RNA) where: Base-Base interactions energy: -409.460 where: short stacking energy: -157.136 Base-Backbone interact. energy: -0.002 local terms energy: -143.779892 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -560.261828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.261828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.374404 (E_RNA) where: Base-Base interactions energy: -410.166 where: short stacking energy: -155.438 Base-Backbone interact. energy: -0.000 local terms energy: -150.207941 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -507.391246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.391246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.201322 (E_RNA) where: Base-Base interactions energy: -382.269 where: short stacking energy: -141.895 Base-Backbone interact. energy: 1.402 local terms energy: -127.334192 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -40.746 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -484.787609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.787609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.407735 (E_RNA) where: Base-Base interactions energy: -374.667 where: short stacking energy: -146.853 Base-Backbone interact. energy: -0.296 local terms energy: -137.444670 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -44.833 Dist. restrs. and SS energy: 27.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -613.474376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.474376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.644577 (E_RNA) where: Base-Base interactions energy: -445.716 where: short stacking energy: -170.110 Base-Backbone interact. energy: -0.001 local terms energy: -167.927296 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -606.207701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.207701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.319037 (E_RNA) where: Base-Base interactions energy: -438.793 where: short stacking energy: -174.194 Base-Backbone interact. energy: -0.004 local terms energy: -167.522568 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -53.822 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -599.965978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.965978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.050757 (E_RNA) where: Base-Base interactions energy: -436.244 where: short stacking energy: -164.858 Base-Backbone interact. energy: -0.023 local terms energy: -163.784370 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -52.690 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: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -589.570344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.570344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.774360 (E_RNA) where: Base-Base interactions energy: -429.119 where: short stacking energy: -166.446 Base-Backbone interact. energy: -0.000 local terms energy: -163.421375 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.766 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -581.790797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.790797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.843500 (E_RNA) where: Base-Base interactions energy: -426.625 where: short stacking energy: -161.799 Base-Backbone interact. energy: -0.017 local terms energy: -155.201781 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -585.702165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.702165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.917852 (E_RNA) where: Base-Base interactions energy: -430.575 where: short stacking energy: -166.077 Base-Backbone interact. energy: -0.000 local terms energy: -155.907862 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -556.951796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.951796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.280740 (E_RNA) where: Base-Base interactions energy: -408.630 where: short stacking energy: -153.207 Base-Backbone interact. energy: -0.158 local terms energy: -148.492379 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -561.686455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.686455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.153075 (E_RNA) where: Base-Base interactions energy: -403.749 where: short stacking energy: -158.792 Base-Backbone interact. energy: -0.066 local terms energy: -159.606034 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -52.459 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -498.471429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.471429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.913820 (E_RNA) where: Base-Base interactions energy: -385.784 where: short stacking energy: -137.860 Base-Backbone interact. energy: 1.791 local terms energy: -114.920986 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -508.858380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.858380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.853386 (E_RNA) where: Base-Base interactions energy: -392.188 where: short stacking energy: -153.299 Base-Backbone interact. energy: 0.265 local terms energy: -144.930546 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 27.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -607.680663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.680663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.933254 (E_RNA) where: Base-Base interactions energy: -445.631 where: short stacking energy: -172.806 Base-Backbone interact. energy: -0.001 local terms energy: -162.301519 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -610.587744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.587744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.781254 (E_RNA) where: Base-Base interactions energy: -444.738 where: short stacking energy: -176.415 Base-Backbone interact. energy: -0.123 local terms energy: -165.920160 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -51.705 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -588.716889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.716889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.913723 (E_RNA) where: Base-Base interactions energy: -437.149 where: short stacking energy: -166.822 Base-Backbone interact. energy: 1.019 local terms energy: -153.710709 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -578.785078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.785078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.204818 (E_RNA) where: Base-Base interactions energy: -424.020 where: short stacking energy: -163.003 Base-Backbone interact. energy: -0.004 local terms energy: -155.206891 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -579.485828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.485828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.774042 (E_RNA) where: Base-Base interactions energy: -421.105 where: short stacking energy: -158.769 Base-Backbone interact. energy: -0.002 local terms energy: -158.667160 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -50.377 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: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -576.166325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.166325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.428518 (E_RNA) where: Base-Base interactions energy: -431.420 where: short stacking energy: -171.834 Base-Backbone interact. energy: -0.242 local terms energy: -145.626096 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -569.087832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.087832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.198403 (E_RNA) where: Base-Base interactions energy: -427.101 where: short stacking energy: -162.356 Base-Backbone interact. energy: -0.026 local terms energy: -142.071484 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -572.048040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.048040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.252745 (E_RNA) where: Base-Base interactions energy: -429.943 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.000 local terms energy: -142.309355 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -502.492068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.492068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.645931 (E_RNA) where: Base-Base interactions energy: -383.933 where: short stacking energy: -148.221 Base-Backbone interact. energy: -0.127 local terms energy: -143.586172 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -43.601 Dist. restrs. and SS energy: 25.154 (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: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -476.304889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.304889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.400875 (E_RNA) where: Base-Base interactions energy: -350.759 where: short stacking energy: -126.512 Base-Backbone interact. energy: 0.185 local terms energy: -127.826787 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -39.363 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: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -611.029826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.029826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.460115 (E_RNA) where: Base-Base interactions energy: -448.737 where: short stacking energy: -175.525 Base-Backbone interact. energy: -0.001 local terms energy: -162.722391 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -51.034 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: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -604.415763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.415763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.652951 (E_RNA) where: Base-Base interactions energy: -444.772 where: short stacking energy: -172.507 Base-Backbone interact. energy: -0.001 local terms energy: -161.116840 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -600.010391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.010391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.446514 (E_RNA) where: Base-Base interactions energy: -432.603 where: short stacking energy: -166.885 Base-Backbone interact. energy: -0.000 local terms energy: -167.843218 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -592.522021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.522021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.656703 (E_RNA) where: Base-Base interactions energy: -432.881 where: short stacking energy: -162.967 Base-Backbone interact. energy: -0.001 local terms energy: -159.775609 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -580.385612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.385612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.816000 (E_RNA) where: Base-Base interactions energy: -427.565 where: short stacking energy: -158.299 Base-Backbone interact. energy: -0.182 local terms energy: -153.068479 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -47.848 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: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -577.815346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.815346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.084023 (E_RNA) where: Base-Base interactions energy: -428.887 where: short stacking energy: -169.200 Base-Backbone interact. energy: -0.008 local terms energy: -149.189416 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -49.178 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: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -568.333899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.333899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.879020 (E_RNA) where: Base-Base interactions energy: -417.536 where: short stacking energy: -158.101 Base-Backbone interact. energy: -0.012 local terms energy: -151.331012 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -559.350804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.350804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.635661 (E_RNA) where: Base-Base interactions energy: -415.297 where: short stacking energy: -158.847 Base-Backbone interact. energy: -0.591 local terms energy: -143.747367 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -44.901 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: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -497.224875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.224875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.574529 (E_RNA) where: Base-Base interactions energy: -374.827 where: short stacking energy: -145.021 Base-Backbone interact. energy: -0.019 local terms energy: -149.728704 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 27.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -499.295662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.295662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.281760 (E_RNA) where: Base-Base interactions energy: -361.163 where: short stacking energy: -132.612 Base-Backbone interact. energy: 1.972 local terms energy: -141.090205 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -42.035 Dist. restrs. and SS energy: 0.986 (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: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -611.059750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.059750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.742694 (E_RNA) where: Base-Base interactions energy: -440.279 where: short stacking energy: -173.309 Base-Backbone interact. energy: -0.002 local terms energy: -171.489083 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -52.134 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -602.579461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.579461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.040152 (E_RNA) where: Base-Base interactions energy: -437.485 where: short stacking energy: -169.228 Base-Backbone interact. energy: -0.290 local terms energy: -165.265415 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -51.142 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: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -594.822045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.822045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.203461 (E_RNA) where: Base-Base interactions energy: -433.013 where: short stacking energy: -170.898 Base-Backbone interact. energy: -0.003 local terms energy: -162.186777 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -596.573461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.573461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.806298 (E_RNA) where: Base-Base interactions energy: -440.680 where: short stacking energy: -169.222 Base-Backbone interact. energy: -0.001 local terms energy: -156.125708 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -49.314 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: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -580.754101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.754101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.985176 (E_RNA) where: Base-Base interactions energy: -424.997 where: short stacking energy: -165.245 Base-Backbone interact. energy: -0.015 local terms energy: -156.243651 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -566.896429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.896429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.384744 (E_RNA) where: Base-Base interactions energy: -412.304 where: short stacking energy: -151.593 Base-Backbone interact. energy: 0.103 local terms energy: -155.183899 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -48.204 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: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -578.266419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.266419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.474062 (E_RNA) where: Base-Base interactions energy: -423.213 where: short stacking energy: -161.016 Base-Backbone interact. energy: -0.654 local terms energy: -154.607039 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -50.392 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: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -570.567239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.567239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.908369 (E_RNA) where: Base-Base interactions energy: -416.932 where: short stacking energy: -163.606 Base-Backbone interact. energy: -0.168 local terms energy: -154.294169 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -502.669615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.669615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.134802 (E_RNA) where: Base-Base interactions energy: -371.359 where: short stacking energy: -139.655 Base-Backbone interact. energy: 1.300 local terms energy: -134.075453 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -40.998 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -492.261760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.261760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.458200 (E_RNA) where: Base-Base interactions energy: -387.445 where: short stacking energy: -148.913 Base-Backbone interact. energy: -0.001 local terms energy: -132.012824 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: 27.196 (S_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: 335 Temperature: 0.900000 Total energy: -609.885066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.885066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.967986 (E_RNA) where: Base-Base interactions energy: -453.993 where: short stacking energy: -172.377 Base-Backbone interact. energy: -0.001 local terms energy: -156.007888 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -608.522645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.522645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.565126 (E_RNA) where: Base-Base interactions energy: -442.139 where: short stacking energy: -175.324 Base-Backbone interact. energy: -0.001 local terms energy: -166.425451 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -53.190 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -595.090098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.090098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.620757 (E_RNA) where: Base-Base interactions energy: -436.919 where: short stacking energy: -173.453 Base-Backbone interact. energy: -0.004 local terms energy: -158.698287 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -50.134 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: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -598.302747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.302747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.412276 (E_RNA) where: Base-Base interactions energy: -435.840 where: short stacking energy: -164.393 Base-Backbone interact. energy: 0.661 local terms energy: -163.233531 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -50.856 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: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -576.792519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.792519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.505869 (E_RNA) where: Base-Base interactions energy: -423.521 where: short stacking energy: -168.221 Base-Backbone interact. energy: -0.001 local terms energy: -153.983745 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -580.129937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.129937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.572934 (E_RNA) where: Base-Base interactions energy: -418.934 where: short stacking energy: -159.563 Base-Backbone interact. energy: -0.001 local terms energy: -161.950867 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -577.839592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.839592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.196511 (E_RNA) where: Base-Base interactions energy: -420.904 where: short stacking energy: -162.987 Base-Backbone interact. energy: -0.405 local terms energy: -156.887573 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -50.051 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: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -570.853499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.853499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.203196 (E_RNA) where: Base-Base interactions energy: -420.127 where: short stacking energy: -159.649 Base-Backbone interact. energy: -0.007 local terms energy: -153.051953 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.982 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -504.470799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.470799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.519369 (E_RNA) where: Base-Base interactions energy: -389.367 where: short stacking energy: -145.810 Base-Backbone interact. energy: 7.773 local terms energy: -123.925003 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -39.593 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -488.797398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.797398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.937994 (E_RNA) where: Base-Base interactions energy: -375.982 where: short stacking energy: -150.194 Base-Backbone interact. energy: -0.020 local terms energy: -140.935022 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 28.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -613.615448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.615448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.812081 (E_RNA) where: Base-Base interactions energy: -440.238 where: short stacking energy: -171.480 Base-Backbone interact. energy: -0.001 local terms energy: -173.573850 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -52.319 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: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -606.698641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.698641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.992374 (E_RNA) where: Base-Base interactions energy: -436.995 where: short stacking energy: -170.714 Base-Backbone interact. energy: -0.002 local terms energy: -169.995492 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -52.221 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: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -603.105618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.105618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.126965 (E_RNA) where: Base-Base interactions energy: -438.080 where: short stacking energy: -166.009 Base-Backbone interact. energy: -0.002 local terms energy: -165.045628 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -587.690310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.690310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.956886 (E_RNA) where: Base-Base interactions energy: -429.247 where: short stacking energy: -164.544 Base-Backbone interact. energy: -0.057 local terms energy: -158.652929 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -50.044 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: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -575.579054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.579054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.794631 (E_RNA) where: Base-Base interactions energy: -419.291 where: short stacking energy: -162.509 Base-Backbone interact. energy: -0.001 local terms energy: -156.502143 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -576.623071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.623071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.892248 (E_RNA) where: Base-Base interactions energy: -428.247 where: short stacking energy: -161.750 Base-Backbone interact. energy: -0.047 local terms energy: -148.598310 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -50.016 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: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -568.190127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.190127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.523864 (E_RNA) where: Base-Base interactions energy: -424.749 where: short stacking energy: -159.990 Base-Backbone interact. energy: -0.290 local terms energy: -144.427776 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -564.778787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.778787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.515127 (E_RNA) where: Base-Base interactions energy: -415.642 where: short stacking energy: -161.413 Base-Backbone interact. energy: -0.042 local terms energy: -149.831237 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -50.073 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: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -500.780524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.780524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.083276 (E_RNA) where: Base-Base interactions energy: -370.692 where: short stacking energy: -132.935 Base-Backbone interact. energy: 1.259 local terms energy: -132.650515 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -37.910 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -480.845093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.845093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.009512 (E_RNA) where: Base-Base interactions energy: -379.675 where: short stacking energy: -152.473 Base-Backbone interact. energy: -0.116 local terms energy: -128.218602 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 27.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -615.104000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.104000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.381973 (E_RNA) where: Base-Base interactions energy: -447.468 where: short stacking energy: -176.196 Base-Backbone interact. energy: -0.247 local terms energy: -167.667353 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -50.810 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: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -600.840098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.840098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.136485 (E_RNA) where: Base-Base interactions energy: -442.446 where: short stacking energy: -171.538 Base-Backbone interact. energy: -0.002 local terms energy: -158.688920 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -51.826 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -607.070803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.070803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.430450 (E_RNA) where: Base-Base interactions energy: -442.706 where: short stacking energy: -172.309 Base-Backbone interact. energy: -0.001 local terms energy: -164.723898 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -52.960 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -591.251054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.251054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.425749 (E_RNA) where: Base-Base interactions energy: -427.440 where: short stacking energy: -165.497 Base-Backbone interact. energy: -0.072 local terms energy: -163.914357 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -51.194 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: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -581.268721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.268721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.397203 (E_RNA) where: Base-Base interactions energy: -431.152 where: short stacking energy: -163.812 Base-Backbone interact. energy: -0.123 local terms energy: -150.122392 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -50.278 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: 337 Temperature: 1.150000 Total energy: -581.453340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.453340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.943650 (E_RNA) where: Base-Base interactions energy: -431.866 where: short stacking energy: -168.057 Base-Backbone interact. energy: -0.301 local terms energy: -149.777071 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -49.419 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: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -571.964852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.964852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.292750 (E_RNA) where: Base-Base interactions energy: -420.493 where: short stacking energy: -164.139 Base-Backbone interact. energy: -0.003 local terms energy: -151.797524 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -563.860518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.860518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.170490 (E_RNA) where: Base-Base interactions energy: -419.611 where: short stacking energy: -159.273 Base-Backbone interact. energy: -0.164 local terms energy: -144.833859 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.310 (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: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -494.403256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.403256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.620167 (E_RNA) where: Base-Base interactions energy: -380.522 where: short stacking energy: -136.452 Base-Backbone interact. energy: 0.127 local terms energy: -114.225862 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -479.503042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.503042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.940171 (E_RNA) where: Base-Base interactions energy: -375.562 where: short stacking energy: -144.465 Base-Backbone interact. energy: -0.010 local terms energy: -132.713128 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -42.912 Dist. restrs. and SS energy: 28.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -615.107424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.107424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.270646 (E_RNA) where: Base-Base interactions energy: -439.514 where: short stacking energy: -170.212 Base-Backbone interact. energy: -0.004 local terms energy: -175.752719 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -49.870 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: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -603.216950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.216950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.348459 (E_RNA) where: Base-Base interactions energy: -441.439 where: short stacking energy: -169.057 Base-Backbone interact. energy: -0.000 local terms energy: -161.908607 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -588.372978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.372978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.542740 (E_RNA) where: Base-Base interactions energy: -429.085 where: short stacking energy: -167.114 Base-Backbone interact. energy: -0.004 local terms energy: -159.454465 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -50.081 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: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -586.910136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.910136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.197859 (E_RNA) where: Base-Base interactions energy: -430.374 where: short stacking energy: -166.246 Base-Backbone interact. energy: -0.002 local terms energy: -156.821422 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -51.601 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: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -582.869377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.869377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.084779 (E_RNA) where: Base-Base interactions energy: -435.684 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.003 local terms energy: -147.397432 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -570.143046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.143046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.343843 (E_RNA) where: Base-Base interactions energy: -421.617 where: short stacking energy: -161.936 Base-Backbone interact. energy: -0.024 local terms energy: -148.703364 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -48.675 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: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -569.830279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.830279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.297800 (E_RNA) where: Base-Base interactions energy: -422.193 where: short stacking energy: -159.364 Base-Backbone interact. energy: 0.408 local terms energy: -148.512440 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -568.581045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.581045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.495081 (E_RNA) where: Base-Base interactions energy: -418.122 where: short stacking energy: -164.465 Base-Backbone interact. energy: -0.007 local terms energy: -151.710797 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -491.731719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.731719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.649480 (E_RNA) where: Base-Base interactions energy: -392.039 where: short stacking energy: -159.034 Base-Backbone interact. energy: -0.013 local terms energy: -128.597834 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 28.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -481.517638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.517638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.116441 (E_RNA) where: Base-Base interactions energy: -374.057 where: short stacking energy: -137.341 Base-Backbone interact. energy: -0.331 local terms energy: -110.728981 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -15.016 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 3.599 (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: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -613.419097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.419097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.530578 (E_RNA) where: Base-Base interactions energy: -442.640 where: short stacking energy: -171.001 Base-Backbone interact. energy: -0.001 local terms energy: -170.889433 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -52.354 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: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -601.051461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.051461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.304283 (E_RNA) where: Base-Base interactions energy: -439.995 where: short stacking energy: -175.463 Base-Backbone interact. energy: -0.005 local terms energy: -161.304507 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -51.948 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -593.566306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.566306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.781886 (E_RNA) where: Base-Base interactions energy: -440.849 where: short stacking energy: -171.953 Base-Backbone interact. energy: -0.279 local terms energy: -152.653297 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -594.067222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.067222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.115835 (E_RNA) where: Base-Base interactions energy: -433.014 where: short stacking energy: -166.289 Base-Backbone interact. energy: -0.003 local terms energy: -162.260837 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -37.402 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -52.101 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -593.439492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.439492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.567167 (E_RNA) where: Base-Base interactions energy: -433.832 where: short stacking energy: -169.613 Base-Backbone interact. energy: -0.002 local terms energy: -160.455309 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -577.372407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.372407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.951213 (E_RNA) where: Base-Base interactions energy: -426.854 where: short stacking energy: -161.244 Base-Backbone interact. energy: -0.001 local terms energy: -152.215196 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -557.348726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.348726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.669892 (E_RNA) where: Base-Base interactions energy: -409.919 where: short stacking energy: -159.868 Base-Backbone interact. energy: -0.323 local terms energy: -147.870713 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -562.543588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.543588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.848777 (E_RNA) where: Base-Base interactions energy: -418.896 where: short stacking energy: -162.198 Base-Backbone interact. energy: -0.002 local terms energy: -147.675880 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.725 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -513.902119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.902119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.372427 (E_RNA) where: Base-Base interactions energy: -397.813 where: short stacking energy: -157.675 Base-Backbone interact. energy: -0.165 local terms energy: -144.394305 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: 28.470 (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: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -492.318723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.318723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.559022 (E_RNA) where: Base-Base interactions energy: -367.189 where: short stacking energy: -126.361 Base-Backbone interact. energy: 2.401 local terms energy: -128.771197 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: 1.240 (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: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -608.443705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.443705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.577310 (E_RNA) where: Base-Base interactions energy: -445.280 where: short stacking energy: -167.653 Base-Backbone interact. energy: -0.002 local terms energy: -163.295276 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -611.656125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.656125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.914273 (E_RNA) where: Base-Base interactions energy: -443.758 where: short stacking energy: -179.158 Base-Backbone interact. energy: -0.001 local terms energy: -168.155974 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -51.114 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: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -605.773754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.773754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.923864 (E_RNA) where: Base-Base interactions energy: -441.742 where: short stacking energy: -174.791 Base-Backbone interact. energy: -0.005 local terms energy: -164.177274 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -50.462 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: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -590.088365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.088365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.243649 (E_RNA) where: Base-Base interactions energy: -438.829 where: short stacking energy: -169.660 Base-Backbone interact. energy: -0.009 local terms energy: -151.405766 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -590.603094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.603094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.771746 (E_RNA) where: Base-Base interactions energy: -433.832 where: short stacking energy: -165.283 Base-Backbone interact. energy: -0.004 local terms energy: -156.935479 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -49.877 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: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -580.837705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.837705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.463132 (E_RNA) where: Base-Base interactions energy: -425.809 where: short stacking energy: -170.322 Base-Backbone interact. energy: -0.591 local terms energy: -157.042112 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.980 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -550.087157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.087157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.537434 (E_RNA) where: Base-Base interactions energy: -410.131 where: short stacking energy: -155.587 Base-Backbone interact. energy: -0.001 local terms energy: -140.404753 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -45.997 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: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -554.231830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.231830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.616785 (E_RNA) where: Base-Base interactions energy: -413.361 where: short stacking energy: -155.134 Base-Backbone interact. energy: -0.002 local terms energy: -143.154760 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.901 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -507.311094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.311094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.327091 (E_RNA) where: Base-Base interactions energy: -383.144 where: short stacking energy: -137.018 Base-Backbone interact. energy: 2.112 local terms energy: -126.294653 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -492.499062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.499062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.755436 (E_RNA) where: Base-Base interactions energy: -387.224 where: short stacking energy: -151.029 Base-Backbone interact. energy: -0.002 local terms energy: -131.529130 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -45.828 Dist. restrs. and SS energy: 26.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -610.064459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.064459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.192680 (E_RNA) where: Base-Base interactions energy: -445.601 where: short stacking energy: -167.375 Base-Backbone interact. energy: -0.002 local terms energy: -164.590069 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -605.281941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.281941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.358202 (E_RNA) where: Base-Base interactions energy: -440.975 where: short stacking energy: -166.594 Base-Backbone interact. energy: -0.002 local terms energy: -164.381513 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -598.184805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.184805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.288058 (E_RNA) where: Base-Base interactions energy: -440.420 where: short stacking energy: -164.747 Base-Backbone interact. energy: -0.002 local terms energy: -157.866305 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -590.469019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.469019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.925664 (E_RNA) where: Base-Base interactions energy: -433.095 where: short stacking energy: -169.650 Base-Backbone interact. energy: -0.002 local terms energy: -157.921261 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -580.221366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.221366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.547923 (E_RNA) where: Base-Base interactions energy: -425.235 where: short stacking energy: -163.787 Base-Backbone interact. energy: -0.054 local terms energy: -155.259375 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -49.232 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: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -567.675169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.675169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.018429 (E_RNA) where: Base-Base interactions energy: -419.598 where: short stacking energy: -157.515 Base-Backbone interact. energy: -0.041 local terms energy: -148.378883 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -51.188 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: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -571.312005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.312005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.547015 (E_RNA) where: Base-Base interactions energy: -418.975 where: short stacking energy: -154.880 Base-Backbone interact. energy: 0.054 local terms energy: -152.626003 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -50.592 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: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -505.981877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.981877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.361132 (E_RNA) where: Base-Base interactions energy: -378.535 where: short stacking energy: -136.800 Base-Backbone interact. energy: 2.225 local terms energy: -130.051326 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -13.361 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -39.977 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: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -542.414700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.414700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.970894 (E_RNA) where: Base-Base interactions energy: -406.963 where: short stacking energy: -151.749 Base-Backbone interact. energy: -0.052 local terms energy: -136.070277 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -483.518726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.518726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.185942 (E_RNA) where: Base-Base interactions energy: -378.945 where: short stacking energy: -153.830 Base-Backbone interact. energy: -0.001 local terms energy: -132.240137 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: 27.667 (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: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -613.736243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.736243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.847438 (E_RNA) where: Base-Base interactions energy: -447.333 where: short stacking energy: -171.607 Base-Backbone interact. energy: -0.004 local terms energy: -166.510427 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -52.535 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: 342 Temperature: 0.950000 Total energy: -602.516115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.516115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.667729 (E_RNA) where: Base-Base interactions energy: -440.535 where: short stacking energy: -170.973 Base-Backbone interact. energy: -0.000 local terms energy: -162.132293 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -594.737668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.737668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.000607 (E_RNA) where: Base-Base interactions energy: -429.832 where: short stacking energy: -162.126 Base-Backbone interact. energy: -0.002 local terms energy: -165.166788 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -51.064 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: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -587.624666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.624666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.837600 (E_RNA) where: Base-Base interactions energy: -433.218 where: short stacking energy: -166.401 Base-Backbone interact. energy: -0.041 local terms energy: -154.578263 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -585.391955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.391955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.972738 (E_RNA) where: Base-Base interactions energy: -418.001 where: short stacking energy: -158.642 Base-Backbone interact. energy: -0.007 local terms energy: -167.965193 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -569.659875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.659875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.436325 (E_RNA) where: Base-Base interactions energy: -423.192 where: short stacking energy: -166.716 Base-Backbone interact. energy: -0.009 local terms energy: -147.235213 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -569.437860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.437860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.023462 (E_RNA) where: Base-Base interactions energy: -424.465 where: short stacking energy: -165.072 Base-Backbone interact. energy: -0.004 local terms energy: -145.554046 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -518.555644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.555644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.181698 (E_RNA) where: Base-Base interactions energy: -377.510 where: short stacking energy: -141.222 Base-Backbone interact. energy: 0.358 local terms energy: -142.029575 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -37.120 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: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -505.758552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.758552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.427839 (E_RNA) where: Base-Base interactions energy: -390.466 where: short stacking energy: -155.132 Base-Backbone interact. energy: -0.001 local terms energy: -141.960181 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 26.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -544.732734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.732734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.615645 (E_RNA) where: Base-Base interactions energy: -410.190 where: short stacking energy: -158.823 Base-Backbone interact. energy: -0.055 local terms energy: -135.459764 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -611.232643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.232643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.337058 (E_RNA) where: Base-Base interactions energy: -441.177 where: short stacking energy: -171.111 Base-Backbone interact. energy: -0.001 local terms energy: -170.159355 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -33.269 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -48.560 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: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -607.082247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.082247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.179914 (E_RNA) where: Base-Base interactions energy: -446.337 where: short stacking energy: -174.068 Base-Backbone interact. energy: -0.000 local terms energy: -160.842304 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -50.099 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: 343 Temperature: 1.000000 Total energy: -600.762401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.762401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.915612 (E_RNA) where: Base-Base interactions energy: -439.673 where: short stacking energy: -168.402 Base-Backbone interact. energy: -0.002 local terms energy: -161.240432 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -587.075241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.075241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.461011 (E_RNA) where: Base-Base interactions energy: -427.987 where: short stacking energy: -164.822 Base-Backbone interact. energy: -0.007 local terms energy: -159.467319 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -51.106 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: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -587.395268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.395268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.529290 (E_RNA) where: Base-Base interactions energy: -433.949 where: short stacking energy: -166.002 Base-Backbone interact. energy: -0.004 local terms energy: -153.576374 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -48.679 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: 343 Temperature: 1.150000 Total energy: -581.621137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.621137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.802165 (E_RNA) where: Base-Base interactions energy: -427.828 where: short stacking energy: -163.699 Base-Backbone interact. energy: -0.002 local terms energy: -153.972417 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -559.825174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.825174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.471456 (E_RNA) where: Base-Base interactions energy: -406.293 where: short stacking energy: -156.024 Base-Backbone interact. energy: -0.048 local terms energy: -154.130477 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -47.370 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: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -503.208947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.208947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.445700 (E_RNA) where: Base-Base interactions energy: -374.552 where: short stacking energy: -138.295 Base-Backbone interact. energy: 1.566 local terms energy: -132.460191 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 2.237 (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: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -497.972731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.972731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.907524 (E_RNA) where: Base-Base interactions energy: -392.776 where: short stacking energy: -152.396 Base-Backbone interact. energy: -0.023 local terms energy: -133.108739 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -44.722 Dist. restrs. and SS energy: 27.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -542.614960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.614960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.419139 (E_RNA) where: Base-Base interactions energy: -400.179 where: short stacking energy: -153.175 Base-Backbone interact. energy: -0.016 local terms energy: -143.223699 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -616.925802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.925802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.973300 (E_RNA) where: Base-Base interactions energy: -446.667 where: short stacking energy: -167.895 Base-Backbone interact. energy: -0.239 local terms energy: -170.067997 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -609.323779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.323779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.627032 (E_RNA) where: Base-Base interactions energy: -446.732 where: short stacking energy: -173.665 Base-Backbone interact. energy: -0.003 local terms energy: -162.891934 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -49.322 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: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -598.645352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.645352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.721172 (E_RNA) where: Base-Base interactions energy: -430.684 where: short stacking energy: -164.049 Base-Backbone interact. energy: -0.280 local terms energy: -167.812105 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -582.906438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.906438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.178138 (E_RNA) where: Base-Base interactions energy: -422.644 where: short stacking energy: -164.027 Base-Backbone interact. energy: -0.005 local terms energy: -160.529224 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -579.233467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.233467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.685510 (E_RNA) where: Base-Base interactions energy: -427.175 where: short stacking energy: -163.392 Base-Backbone interact. energy: -0.003 local terms energy: -152.508376 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -48.381 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: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -572.492581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.492581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.696961 (E_RNA) where: Base-Base interactions energy: -434.095 where: short stacking energy: -163.528 Base-Backbone interact. energy: -0.006 local terms energy: -138.596143 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -568.443018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.443018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.716554 (E_RNA) where: Base-Base interactions energy: -433.693 where: short stacking energy: -167.303 Base-Backbone interact. energy: -0.021 local terms energy: -135.030767 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -508.157051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.157051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.623158 (E_RNA) where: Base-Base interactions energy: -378.242 where: short stacking energy: -142.848 Base-Backbone interact. energy: 1.223 local terms energy: -132.603774 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -542.880988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.880988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.163142 (E_RNA) where: Base-Base interactions energy: -399.910 where: short stacking energy: -148.867 Base-Backbone interact. energy: 0.332 local terms energy: -143.585778 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -492.228725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.228725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.878686 (E_RNA) where: Base-Base interactions energy: -375.431 where: short stacking energy: -150.496 Base-Backbone interact. energy: -0.003 local terms energy: -143.444582 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 26.650 (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: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -622.831720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.831720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.842064 (E_RNA) where: Base-Base interactions energy: -457.467 where: short stacking energy: -175.980 Base-Backbone interact. energy: -0.019 local terms energy: -165.356307 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -602.175653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.175653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.367753 (E_RNA) where: Base-Base interactions energy: -439.786 where: short stacking energy: -171.629 Base-Backbone interact. energy: -0.000 local terms energy: -164.912280 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.331 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -590.478215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.478215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.626637 (E_RNA) where: Base-Base interactions energy: -434.078 where: short stacking energy: -167.807 Base-Backbone interact. energy: -0.001 local terms energy: -156.547821 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -592.180506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.180506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.391606 (E_RNA) where: Base-Base interactions energy: -439.923 where: short stacking energy: -173.296 Base-Backbone interact. energy: -0.005 local terms energy: -152.462698 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -577.365440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.365440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.652494 (E_RNA) where: Base-Base interactions energy: -428.454 where: short stacking energy: -165.696 Base-Backbone interact. energy: -0.001 local terms energy: -149.197679 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -584.356186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.356186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.669378 (E_RNA) where: Base-Base interactions energy: -437.679 where: short stacking energy: -171.119 Base-Backbone interact. energy: -0.002 local terms energy: -146.989095 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -50.657 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: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -569.801196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.801196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.005902 (E_RNA) where: Base-Base interactions energy: -416.773 where: short stacking energy: -159.091 Base-Backbone interact. energy: -0.019 local terms energy: -153.452786 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -574.681165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.681165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.796484 (E_RNA) where: Base-Base interactions energy: -430.261 where: short stacking energy: -165.182 Base-Backbone interact. energy: 0.707 local terms energy: -145.242171 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -510.477360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.477360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.877900 (E_RNA) where: Base-Base interactions energy: -366.046 where: short stacking energy: -133.527 Base-Backbone interact. energy: 2.591 local terms energy: -148.422323 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -42.628 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -504.410876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.410876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.708618 (E_RNA) where: Base-Base interactions energy: -400.096 where: short stacking energy: -159.328 Base-Backbone interact. energy: -0.307 local terms energy: -131.306275 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 27.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -607.238985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.238985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.404744 (E_RNA) where: Base-Base interactions energy: -440.531 where: short stacking energy: -170.512 Base-Backbone interact. energy: -0.003 local terms energy: -166.871108 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -48.987 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: 346 Temperature: 0.950000 Total energy: -601.219912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.219912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.378763 (E_RNA) where: Base-Base interactions energy: -446.089 where: short stacking energy: -173.370 Base-Backbone interact. energy: -0.003 local terms energy: -156.962936 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.676 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -590.727511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.727511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.188471 (E_RNA) where: Base-Base interactions energy: -438.589 where: short stacking energy: -172.636 Base-Backbone interact. energy: -0.578 local terms energy: -152.021385 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -52.067 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: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -582.584569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.584569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.018283 (E_RNA) where: Base-Base interactions energy: -424.902 where: short stacking energy: -163.254 Base-Backbone interact. energy: -0.004 local terms energy: -158.112247 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -587.106373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.106373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.189343 (E_RNA) where: Base-Base interactions energy: -428.094 where: short stacking energy: -164.682 Base-Backbone interact. energy: -0.123 local terms energy: -158.972019 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -46.926 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: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -578.324594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.324594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.643255 (E_RNA) where: Base-Base interactions energy: -429.240 where: short stacking energy: -168.126 Base-Backbone interact. energy: -0.001 local terms energy: -149.704847 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -570.624853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.624853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.245616 (E_RNA) where: Base-Base interactions energy: -433.333 where: short stacking energy: -170.954 Base-Backbone interact. energy: -0.031 local terms energy: -138.506713 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -561.787462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.787462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.134306 (E_RNA) where: Base-Base interactions energy: -418.361 where: short stacking energy: -159.344 Base-Backbone interact. energy: -0.001 local terms energy: -144.364519 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -490.443811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.443811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.830369 (E_RNA) where: Base-Base interactions energy: -377.144 where: short stacking energy: -159.552 Base-Backbone interact. energy: -0.001 local terms energy: -139.713997 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -44.265 Dist. restrs. and SS energy: 26.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -507.293623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.293623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.941465 (E_RNA) where: Base-Base interactions energy: -378.959 where: short stacking energy: -140.657 Base-Backbone interact. energy: -0.422 local terms energy: -128.560835 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -42.712 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -606.125198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.125198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.156676 (E_RNA) where: Base-Base interactions energy: -444.054 where: short stacking energy: -170.625 Base-Backbone interact. energy: -0.002 local terms energy: -162.099881 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -52.304 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: 347 Temperature: 0.950000 Total energy: -602.380135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.380135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.837231 (E_RNA) where: Base-Base interactions energy: -443.989 where: short stacking energy: -172.605 Base-Backbone interact. energy: -0.001 local terms energy: -158.847641 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -595.107271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.107271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.360574 (E_RNA) where: Base-Base interactions energy: -433.687 where: short stacking energy: -164.667 Base-Backbone interact. energy: -0.290 local terms energy: -161.383838 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -50.654 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: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -592.068945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.068945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.184057 (E_RNA) where: Base-Base interactions energy: -436.895 where: short stacking energy: -169.865 Base-Backbone interact. energy: -0.001 local terms energy: -155.288303 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -582.406305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.406305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.642673 (E_RNA) where: Base-Base interactions energy: -424.381 where: short stacking energy: -161.044 Base-Backbone interact. energy: -0.002 local terms energy: -158.259423 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -577.033953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.033953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.258603 (E_RNA) where: Base-Base interactions energy: -430.253 where: short stacking energy: -168.088 Base-Backbone interact. energy: -0.004 local terms energy: -147.392239 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -562.697337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.697337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.999413 (E_RNA) where: Base-Base interactions energy: -420.421 where: short stacking energy: -161.776 Base-Backbone interact. energy: -0.215 local terms energy: -142.364116 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -48.506 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: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -581.872958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.872958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.149800 (E_RNA) where: Base-Base interactions energy: -434.648 where: short stacking energy: -167.028 Base-Backbone interact. energy: -0.580 local terms energy: -147.546029 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -502.268266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.268266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.887409 (E_RNA) where: Base-Base interactions energy: -397.763 where: short stacking energy: -159.834 Base-Backbone interact. energy: -0.169 local terms energy: -134.705942 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 29.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -507.636973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.636973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.048409 (E_RNA) where: Base-Base interactions energy: -385.917 where: short stacking energy: -142.379 Base-Backbone interact. energy: 1.982 local terms energy: -126.112965 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -40.916 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: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -610.479310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.479310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.865423 (E_RNA) where: Base-Base interactions energy: -443.247 where: short stacking energy: -175.425 Base-Backbone interact. energy: -0.001 local terms energy: -167.952021 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -604.788275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.788275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.215279 (E_RNA) where: Base-Base interactions energy: -437.974 where: short stacking energy: -168.503 Base-Backbone interact. energy: -0.002 local terms energy: -167.239203 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -592.561908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.561908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.729268 (E_RNA) where: Base-Base interactions energy: -433.839 where: short stacking energy: -169.360 Base-Backbone interact. energy: -0.010 local terms energy: -158.879847 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -590.786691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.786691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.034578 (E_RNA) where: Base-Base interactions energy: -433.154 where: short stacking energy: -166.568 Base-Backbone interact. energy: -0.004 local terms energy: -157.876016 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -586.160423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.160423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.400851 (E_RNA) where: Base-Base interactions energy: -426.351 where: short stacking energy: -163.704 Base-Backbone interact. energy: -0.001 local terms energy: -160.048830 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -575.085096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.085096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.439927 (E_RNA) where: Base-Base interactions energy: -430.442 where: short stacking energy: -162.639 Base-Backbone interact. energy: -0.011 local terms energy: -144.986943 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -48.106 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: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -569.666464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.666464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.901643 (E_RNA) where: Base-Base interactions energy: -428.672 where: short stacking energy: -164.701 Base-Backbone interact. energy: -0.003 local terms energy: -141.225735 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -50.023 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: 348 Temperature: 1.250000 Total energy: -549.104544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.104544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.620305 (E_RNA) where: Base-Base interactions energy: -401.933 where: short stacking energy: -152.622 Base-Backbone interact. energy: -0.010 local terms energy: -147.677237 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -507.326836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.326836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.855983 (E_RNA) where: Base-Base interactions energy: -400.431 where: short stacking energy: -167.874 Base-Backbone interact. energy: -0.116 local terms energy: -142.788222 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 33.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.479 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -500.125736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.125736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.469419 (E_RNA) where: Base-Base interactions energy: -385.810 where: short stacking energy: -142.081 Base-Backbone interact. energy: 3.817 local terms energy: -119.476750 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -39.896 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: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -603.100868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.100868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.572298 (E_RNA) where: Base-Base interactions energy: -441.337 where: short stacking energy: -172.053 Base-Backbone interact. energy: -0.041 local terms energy: -162.402350 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -602.636301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.636301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.820888 (E_RNA) where: Base-Base interactions energy: -444.913 where: short stacking energy: -172.365 Base-Backbone interact. energy: -0.041 local terms energy: -157.866231 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -589.580473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.580473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.799773 (E_RNA) where: Base-Base interactions energy: -434.314 where: short stacking energy: -169.430 Base-Backbone interact. energy: -0.006 local terms energy: -155.479218 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -50.724 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: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -588.655068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.655068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.776712 (E_RNA) where: Base-Base interactions energy: -430.192 where: short stacking energy: -168.386 Base-Backbone interact. energy: -0.006 local terms energy: -158.578147 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -581.524783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.524783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.690061 (E_RNA) where: Base-Base interactions energy: -422.943 where: short stacking energy: -163.033 Base-Backbone interact. energy: -0.213 local terms energy: -158.534744 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -581.126431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.126431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.721317 (E_RNA) where: Base-Base interactions energy: -417.411 where: short stacking energy: -162.686 Base-Backbone interact. energy: -0.008 local terms energy: -164.302772 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -563.545558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.545558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.750099 (E_RNA) where: Base-Base interactions energy: -422.390 where: short stacking energy: -161.960 Base-Backbone interact. energy: -0.004 local terms energy: -141.356030 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -49.532 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: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -561.993068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.993068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.537057 (E_RNA) where: Base-Base interactions energy: -414.769 where: short stacking energy: -157.935 Base-Backbone interact. energy: -0.004 local terms energy: -147.763836 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -505.474175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.474175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.303794 (E_RNA) where: Base-Base interactions energy: -399.447 where: short stacking energy: -157.275 Base-Backbone interact. energy: -0.039 local terms energy: -135.038455 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: 28.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -482.088924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.088924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.689216 (E_RNA) where: Base-Base interactions energy: -354.698 where: short stacking energy: -133.253 Base-Backbone interact. energy: 0.833 local terms energy: -130.824367 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -611.429952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.429952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.706788 (E_RNA) where: Base-Base interactions energy: -439.347 where: short stacking energy: -174.218 Base-Backbone interact. energy: -0.001 local terms energy: -172.359037 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -36.173 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -51.788 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: 350 Temperature: 0.950000 Total energy: -599.301839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.301839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.301840 (E_RNA) where: Base-Base interactions energy: -447.599 where: short stacking energy: -172.647 Base-Backbone interact. energy: -0.001 local terms energy: -151.895915 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -600.979917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.979917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.999335 (E_RNA) where: Base-Base interactions energy: -441.040 where: short stacking energy: -167.127 Base-Backbone interact. energy: -0.002 local terms energy: -159.957311 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -579.804710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.804710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.014042 (E_RNA) where: Base-Base interactions energy: -433.210 where: short stacking energy: -167.102 Base-Backbone interact. energy: -0.023 local terms energy: -146.781518 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -47.931 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: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -580.551395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.551395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.012703 (E_RNA) where: Base-Base interactions energy: -422.939 where: short stacking energy: -160.621 Base-Backbone interact. energy: -0.165 local terms energy: -158.057074 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -568.847931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.847931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.236071 (E_RNA) where: Base-Base interactions energy: -423.703 where: short stacking energy: -162.765 Base-Backbone interact. energy: -0.010 local terms energy: -145.522929 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -555.715736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.715736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.045773 (E_RNA) where: Base-Base interactions energy: -413.532 where: short stacking energy: -156.294 Base-Backbone interact. energy: -0.001 local terms energy: -142.513128 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -47.664 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: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -554.810494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.810494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.168062 (E_RNA) where: Base-Base interactions energy: -413.013 where: short stacking energy: -159.795 Base-Backbone interact. energy: -0.076 local terms energy: -142.079114 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -48.647 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: 350 Temperature: 1.300000 Total energy: -504.977759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.977759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.698834 (E_RNA) where: Base-Base interactions energy: -378.853 where: short stacking energy: -140.090 Base-Backbone interact. energy: -1.006 local terms energy: -125.839519 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -481.325358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.325358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.563722 (E_RNA) where: Base-Base interactions energy: -378.935 where: short stacking energy: -150.357 Base-Backbone interact. energy: -0.002 local terms energy: -130.626156 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 28.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -620.314774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.314774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.524240 (E_RNA) where: Base-Base interactions energy: -450.935 where: short stacking energy: -176.222 Base-Backbone interact. energy: -0.001 local terms energy: -170.144958 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -52.273 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -597.292042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.292042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.704995 (E_RNA) where: Base-Base interactions energy: -435.724 where: short stacking energy: -165.081 Base-Backbone interact. energy: -0.042 local terms energy: -166.630226 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.691 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -602.655369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.655369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.830001 (E_RNA) where: Base-Base interactions energy: -448.045 where: short stacking energy: -172.114 Base-Backbone interact. energy: -0.001 local terms energy: -155.249641 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -583.676197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.676197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.879524 (E_RNA) where: Base-Base interactions energy: -430.779 where: short stacking energy: -166.050 Base-Backbone interact. energy: -0.075 local terms energy: -153.025418 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -49.951 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: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -568.811517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.811517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.095086 (E_RNA) where: Base-Base interactions energy: -428.790 where: short stacking energy: -163.587 Base-Backbone interact. energy: -0.252 local terms energy: -140.134015 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -566.079908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.079908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.457829 (E_RNA) where: Base-Base interactions energy: -417.051 where: short stacking energy: -154.885 Base-Backbone interact. energy: -0.002 local terms energy: -149.405503 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -555.215228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.215228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.453374 (E_RNA) where: Base-Base interactions energy: -423.081 where: short stacking energy: -159.615 Base-Backbone interact. energy: -0.009 local terms energy: -132.363052 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -555.259200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.259200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.436647 (E_RNA) where: Base-Base interactions energy: -405.593 where: short stacking energy: -150.995 Base-Backbone interact. energy: -0.400 local terms energy: -149.552164 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -489.306312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.306312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.555014 (E_RNA) where: Base-Base interactions energy: -363.928 where: short stacking energy: -126.860 Base-Backbone interact. energy: 1.602 local terms energy: -128.229629 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -33.846 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: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -475.023886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.023886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.130132 (E_RNA) where: Base-Base interactions energy: -379.368 where: short stacking energy: -150.902 Base-Backbone interact. energy: -0.006 local terms energy: -121.751588 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -42.665 Dist. restrs. and SS energy: 25.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -607.885468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.885468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.096368 (E_RNA) where: Base-Base interactions energy: -444.557 where: short stacking energy: -174.436 Base-Backbone interact. energy: -0.030 local terms energy: -164.170157 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -601.863283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.863283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.267843 (E_RNA) where: Base-Base interactions energy: -443.913 where: short stacking energy: -172.918 Base-Backbone interact. energy: -0.001 local terms energy: -158.354586 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -597.982361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.982361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.177164 (E_RNA) where: Base-Base interactions energy: -434.827 where: short stacking energy: -170.096 Base-Backbone interact. energy: -0.001 local terms energy: -163.349417 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -49.540 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: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -590.620543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.620543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.022321 (E_RNA) where: Base-Base interactions energy: -427.895 where: short stacking energy: -164.680 Base-Backbone interact. energy: -0.014 local terms energy: -163.692259 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -578.537343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.537343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.609880 (E_RNA) where: Base-Base interactions energy: -428.562 where: short stacking energy: -163.166 Base-Backbone interact. energy: -0.125 local terms energy: -149.923271 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -48.377 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: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -574.347495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.347495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.536848 (E_RNA) where: Base-Base interactions energy: -429.309 where: short stacking energy: -164.968 Base-Backbone interact. energy: -0.004 local terms energy: -145.223820 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -47.832 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: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -562.872981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.872981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.099342 (E_RNA) where: Base-Base interactions energy: -416.383 where: short stacking energy: -157.447 Base-Backbone interact. energy: -0.000 local terms energy: -146.715736 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -549.178582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.178582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.650043 (E_RNA) where: Base-Base interactions energy: -412.802 where: short stacking energy: -158.831 Base-Backbone interact. energy: -0.059 local terms energy: -136.789253 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -43.992 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -490.199612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.199612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.215571 (E_RNA) where: Base-Base interactions energy: -377.902 where: short stacking energy: -150.235 Base-Backbone interact. energy: -0.001 local terms energy: -141.311813 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 29.016 (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: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -491.874272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.874272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.058939 (E_RNA) where: Base-Base interactions energy: -354.755 where: short stacking energy: -128.584 Base-Backbone interact. energy: 0.885 local terms energy: -139.189063 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -38.122 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: 353 Temperature: 0.900000 Total energy: -610.335931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.335931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.650880 (E_RNA) where: Base-Base interactions energy: -437.966 where: short stacking energy: -169.226 Base-Backbone interact. energy: -0.574 local terms energy: -172.110892 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -51.243 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: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -604.553504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.553504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.768863 (E_RNA) where: Base-Base interactions energy: -438.960 where: short stacking energy: -170.243 Base-Backbone interact. energy: -0.001 local terms energy: -165.808255 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -597.884665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.884665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.955158 (E_RNA) where: Base-Base interactions energy: -441.982 where: short stacking energy: -176.469 Base-Backbone interact. energy: -0.042 local terms energy: -156.560950 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -591.514991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.514991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.082733 (E_RNA) where: Base-Base interactions energy: -432.802 where: short stacking energy: -168.350 Base-Backbone interact. energy: -0.012 local terms energy: -159.269327 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -49.432 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: 5, replica: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -577.711994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.711994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.019834 (E_RNA) where: Base-Base interactions energy: -422.992 where: short stacking energy: -162.522 Base-Backbone interact. energy: -0.023 local terms energy: -155.004630 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -50.844 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: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -573.350104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.350104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.562597 (E_RNA) where: Base-Base interactions energy: -423.580 where: short stacking energy: -159.642 Base-Backbone interact. energy: -0.001 local terms energy: -150.862782 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -561.426491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.426491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.712839 (E_RNA) where: Base-Base interactions energy: -413.491 where: short stacking energy: -161.426 Base-Backbone interact. energy: -0.000 local terms energy: -148.221959 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -47.613 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: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -550.664815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.664815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.098238 (E_RNA) where: Base-Base interactions energy: -415.826 where: short stacking energy: -157.516 Base-Backbone interact. energy: -0.002 local terms energy: -135.270489 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -46.472 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -503.440113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.440113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.248263 (E_RNA) where: Base-Base interactions energy: -378.300 where: short stacking energy: -143.208 Base-Backbone interact. energy: -0.001 local terms energy: -150.947507 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -45.796 Dist. restrs. and SS energy: 25.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -485.624096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.624096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.216005 (E_RNA) where: Base-Base interactions energy: -357.231 where: short stacking energy: -133.965 Base-Backbone interact. energy: -0.639 local terms energy: -132.345893 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: 4.592 (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: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -609.652240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.652240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.693591 (E_RNA) where: Base-Base interactions energy: -445.311 where: short stacking energy: -171.063 Base-Backbone interact. energy: -0.001 local terms energy: -164.441837 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -601.324679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.324679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.810692 (E_RNA) where: Base-Base interactions energy: -441.798 where: short stacking energy: -170.580 Base-Backbone interact. energy: -0.330 local terms energy: -159.681878 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -49.963 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: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -598.354545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.354545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.742712 (E_RNA) where: Base-Base interactions energy: -437.108 where: short stacking energy: -173.277 Base-Backbone interact. energy: -0.001 local terms energy: -161.671491 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -52.155 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -587.927132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.927132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.082887 (E_RNA) where: Base-Base interactions energy: -432.613 where: short stacking energy: -166.002 Base-Backbone interact. energy: -0.294 local terms energy: -155.175887 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -48.701 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: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -580.219478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.219478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.523969 (E_RNA) where: Base-Base interactions energy: -420.786 where: short stacking energy: -162.542 Base-Backbone interact. energy: -0.002 local terms energy: -159.735143 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -576.231087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.231087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.493023 (E_RNA) where: Base-Base interactions energy: -423.819 where: short stacking energy: -159.724 Base-Backbone interact. energy: -0.057 local terms energy: -152.617484 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -48.330 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: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -569.923386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.923386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.254370 (E_RNA) where: Base-Base interactions energy: -424.594 where: short stacking energy: -162.829 Base-Backbone interact. energy: -0.129 local terms energy: -145.530423 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -49.611 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: 354 Temperature: 1.250000 Total energy: -560.934645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.934645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.380345 (E_RNA) where: Base-Base interactions energy: -418.127 where: short stacking energy: -159.916 Base-Backbone interact. energy: -0.007 local terms energy: -143.246751 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -48.959 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: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -497.514398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.514398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.765676 (E_RNA) where: Base-Base interactions energy: -369.430 where: short stacking energy: -138.597 Base-Backbone interact. energy: -0.796 local terms energy: -128.539896 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -481.174216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.174216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.884146 (E_RNA) where: Base-Base interactions energy: -374.141 where: short stacking energy: -143.142 Base-Backbone interact. energy: -0.012 local terms energy: -134.730474 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -42.123 Dist. restrs. and SS energy: 27.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -612.699590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.699590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.940886 (E_RNA) where: Base-Base interactions energy: -450.355 where: short stacking energy: -176.086 Base-Backbone interact. energy: -0.000 local terms energy: -163.262555 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -610.722794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.722794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.825603 (E_RNA) where: Base-Base interactions energy: -444.693 where: short stacking energy: -175.144 Base-Backbone interact. energy: -0.003 local terms energy: -166.129739 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -51.612 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: 355 Temperature: 1.000000 Total energy: -604.564531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.564531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.694579 (E_RNA) where: Base-Base interactions energy: -448.056 where: short stacking energy: -178.235 Base-Backbone interact. energy: -0.002 local terms energy: -157.779148 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -52.280 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -588.241107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.241107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.391322 (E_RNA) where: Base-Base interactions energy: -430.923 where: short stacking energy: -160.497 Base-Backbone interact. energy: -0.920 local terms energy: -157.099234 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -579.845681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.845681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.067317 (E_RNA) where: Base-Base interactions energy: -415.494 where: short stacking energy: -158.927 Base-Backbone interact. energy: -0.001 local terms energy: -164.571941 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -46.291 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: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -570.096372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.096372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.498122 (E_RNA) where: Base-Base interactions energy: -414.096 where: short stacking energy: -157.394 Base-Backbone interact. energy: -0.531 local terms energy: -155.871154 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -561.568844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.568844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.249183 (E_RNA) where: Base-Base interactions energy: -413.480 where: short stacking energy: -159.114 Base-Backbone interact. energy: -0.003 local terms energy: -149.308653 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -556.493265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.493265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.948111 (E_RNA) where: Base-Base interactions energy: -419.637 where: short stacking energy: -157.922 Base-Backbone interact. energy: -0.127 local terms energy: -137.183798 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -48.051 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: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -483.237481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.237481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.882902 (E_RNA) where: Base-Base interactions energy: -364.434 where: short stacking energy: -128.246 Base-Backbone interact. energy: 1.870 local terms energy: -123.318933 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -40.586 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: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -484.294702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.294702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.027135 (E_RNA) where: Base-Base interactions energy: -378.266 where: short stacking energy: -152.007 Base-Backbone interact. energy: -0.672 local terms energy: -132.089451 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 26.732 (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: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -617.208671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.208671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.713410 (E_RNA) where: Base-Base interactions energy: -438.746 where: short stacking energy: -171.565 Base-Backbone interact. energy: -0.000 local terms energy: -179.487486 where: bonds (distance) C4'-P energy: -33.781 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -606.054453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.054453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.174347 (E_RNA) where: Base-Base interactions energy: -443.362 where: short stacking energy: -170.007 Base-Backbone interact. energy: -0.238 local terms energy: -162.574136 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -593.490977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.490977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.960739 (E_RNA) where: Base-Base interactions energy: -431.889 where: short stacking energy: -169.320 Base-Backbone interact. energy: -0.001 local terms energy: -163.537099 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -591.270110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.270110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.143554 (E_RNA) where: Base-Base interactions energy: -432.198 where: short stacking energy: -169.135 Base-Backbone interact. energy: -0.122 local terms energy: -159.992200 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -585.299184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.299184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.550489 (E_RNA) where: Base-Base interactions energy: -427.401 where: short stacking energy: -165.967 Base-Backbone interact. energy: -0.004 local terms energy: -158.145574 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -49.164 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: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -575.937715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.937715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.051590 (E_RNA) where: Base-Base interactions energy: -427.457 where: short stacking energy: -163.748 Base-Backbone interact. energy: -0.001 local terms energy: -150.106811 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -572.941911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.941911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.576439 (E_RNA) where: Base-Base interactions energy: -414.012 where: short stacking energy: -162.957 Base-Backbone interact. energy: -0.023 local terms energy: -159.542046 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -571.271508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.271508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.603306 (E_RNA) where: Base-Base interactions energy: -429.793 where: short stacking energy: -165.137 Base-Backbone interact. energy: -0.012 local terms energy: -142.067423 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -495.629699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.629699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.849310 (E_RNA) where: Base-Base interactions energy: -387.830 where: short stacking energy: -154.380 Base-Backbone interact. energy: -0.125 local terms energy: -135.739926 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -45.293 Dist. restrs. and SS energy: 27.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -478.305961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.305961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.342263 (E_RNA) where: Base-Base interactions energy: -354.583 where: short stacking energy: -129.702 Base-Backbone interact. energy: 0.696 local terms energy: -129.454525 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -35.951 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -610.258744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.258744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.431888 (E_RNA) where: Base-Base interactions energy: -445.633 where: short stacking energy: -173.836 Base-Backbone interact. energy: -0.028 local terms energy: -165.420651 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -608.254064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.254064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.469788 (E_RNA) where: Base-Base interactions energy: -434.138 where: short stacking energy: -168.333 Base-Backbone interact. energy: -0.001 local terms energy: -174.331152 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -51.837 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: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -592.529515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.529515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.920512 (E_RNA) where: Base-Base interactions energy: -432.884 where: short stacking energy: -166.556 Base-Backbone interact. energy: -0.042 local terms energy: -159.994202 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -50.286 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: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -591.369322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.369322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.654330 (E_RNA) where: Base-Base interactions energy: -431.580 where: short stacking energy: -166.051 Base-Backbone interact. energy: -0.000 local terms energy: -160.106914 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -582.680454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.680454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.009808 (E_RNA) where: Base-Base interactions energy: -430.889 where: short stacking energy: -168.485 Base-Backbone interact. energy: -0.583 local terms energy: -151.537830 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -579.497117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.497117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.016348 (E_RNA) where: Base-Base interactions energy: -417.243 where: short stacking energy: -161.930 Base-Backbone interact. energy: -0.004 local terms energy: -162.769353 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -580.810774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.810774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.130077 (E_RNA) where: Base-Base interactions energy: -426.798 where: short stacking energy: -167.298 Base-Backbone interact. energy: -0.000 local terms energy: -154.331182 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -508.615549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.615549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.466024 (E_RNA) where: Base-Base interactions energy: -401.273 where: short stacking energy: -163.021 Base-Backbone interact. energy: -0.011 local terms energy: -140.518586 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 30.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.336 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -561.218654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.218654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.762013 (E_RNA) where: Base-Base interactions energy: -419.293 where: short stacking energy: -162.176 Base-Backbone interact. energy: -0.003 local terms energy: -142.466138 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -48.918 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: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -481.788321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.788321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.418691 (E_RNA) where: Base-Base interactions energy: -359.485 where: short stacking energy: -135.773 Base-Backbone interact. energy: -0.875 local terms energy: -123.058010 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -601.570348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.570348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.692915 (E_RNA) where: Base-Base interactions energy: -441.752 where: short stacking energy: -174.117 Base-Backbone interact. energy: -0.005 local terms energy: -159.936542 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -49.356 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: 358 Temperature: 0.950000 Total energy: -604.203063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.203063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.477476 (E_RNA) where: Base-Base interactions energy: -444.716 where: short stacking energy: -172.913 Base-Backbone interact. energy: -0.000 local terms energy: -160.528239 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -51.932 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: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -595.986960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.986960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.087637 (E_RNA) where: Base-Base interactions energy: -441.206 where: short stacking energy: -169.764 Base-Backbone interact. energy: -0.000 local terms energy: -156.398097 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.516 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -595.628510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.628510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.158490 (E_RNA) where: Base-Base interactions energy: -434.949 where: short stacking energy: -172.354 Base-Backbone interact. energy: -0.000 local terms energy: -161.208716 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -52.467 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -580.735028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.735028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.983987 (E_RNA) where: Base-Base interactions energy: -419.033 where: short stacking energy: -158.725 Base-Backbone interact. energy: -0.007 local terms energy: -162.745611 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -568.420068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.420068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.653465 (E_RNA) where: Base-Base interactions energy: -426.042 where: short stacking energy: -159.681 Base-Backbone interact. energy: -0.000 local terms energy: -142.610488 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -49.318 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: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -569.534233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.534233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.156478 (E_RNA) where: Base-Base interactions energy: -419.801 where: short stacking energy: -158.722 Base-Backbone interact. energy: -0.001 local terms energy: -150.359289 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -492.641351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.641351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.415908 (E_RNA) where: Base-Base interactions energy: -389.313 where: short stacking energy: -157.928 Base-Backbone interact. energy: -0.002 local terms energy: -132.149889 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: 27.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -558.400390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.400390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.810485 (E_RNA) where: Base-Base interactions energy: -412.277 where: short stacking energy: -158.161 Base-Backbone interact. energy: 1.530 local terms energy: -149.543052 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.480 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -496.669518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.669518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.419758 (E_RNA) where: Base-Base interactions energy: -380.467 where: short stacking energy: -138.204 Base-Backbone interact. energy: -0.735 local terms energy: -116.217786 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -37.186 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: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -609.740549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.740549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.376697 (E_RNA) where: Base-Base interactions energy: -441.175 where: short stacking energy: -173.282 Base-Backbone interact. energy: -0.005 local terms energy: -169.195909 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -50.550 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: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -605.044757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.044757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.132383 (E_RNA) where: Base-Base interactions energy: -435.878 where: short stacking energy: -168.969 Base-Backbone interact. energy: -0.002 local terms energy: -169.252133 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -603.199159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.199159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.381904 (E_RNA) where: Base-Base interactions energy: -434.631 where: short stacking energy: -172.852 Base-Backbone interact. energy: -0.198 local terms energy: -168.553089 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -591.963036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.963036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.257733 (E_RNA) where: Base-Base interactions energy: -442.061 where: short stacking energy: -168.630 Base-Backbone interact. energy: -0.730 local terms energy: -149.466118 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -48.387 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: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -582.034098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.034098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.527475 (E_RNA) where: Base-Base interactions energy: -431.546 where: short stacking energy: -166.282 Base-Backbone interact. energy: -0.014 local terms energy: -151.277818 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -566.834758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.834758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.282343 (E_RNA) where: Base-Base interactions energy: -420.016 where: short stacking energy: -159.218 Base-Backbone interact. energy: -0.001 local terms energy: -147.265831 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -563.762888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.762888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.255587 (E_RNA) where: Base-Base interactions energy: -418.582 where: short stacking energy: -165.616 Base-Backbone interact. energy: -0.001 local terms energy: -145.672266 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -569.915324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.915324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.144855 (E_RNA) where: Base-Base interactions energy: -420.467 where: short stacking energy: -162.082 Base-Backbone interact. energy: -0.007 local terms energy: -149.670352 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -498.828276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.828276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.403849 (E_RNA) where: Base-Base interactions energy: -388.155 where: short stacking energy: -152.184 Base-Backbone interact. energy: -0.022 local terms energy: -139.871455 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -45.242 Dist. restrs. and SS energy: 28.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -482.985515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.985515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.562375 (E_RNA) where: Base-Base interactions energy: -365.355 where: short stacking energy: -138.796 Base-Backbone interact. energy: 7.221 local terms energy: -126.428861 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -608.057782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.057782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.359258 (E_RNA) where: Base-Base interactions energy: -441.640 where: short stacking energy: -170.937 Base-Backbone interact. energy: -0.042 local terms energy: -166.677199 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -51.091 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: 360 Temperature: 0.950000 Total energy: -604.540930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.540930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.635753 (E_RNA) where: Base-Base interactions energy: -440.598 where: short stacking energy: -171.571 Base-Backbone interact. energy: -0.041 local terms energy: -163.996753 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -49.642 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: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -603.319848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.319848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.622396 (E_RNA) where: Base-Base interactions energy: -442.666 where: short stacking energy: -168.879 Base-Backbone interact. energy: -0.001 local terms energy: -160.955404 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -600.401829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.401829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.793957 (E_RNA) where: Base-Base interactions energy: -434.692 where: short stacking energy: -168.454 Base-Backbone interact. energy: -0.001 local terms energy: -166.100881 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -51.977 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: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -589.614900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.614900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.831121 (E_RNA) where: Base-Base interactions energy: -431.723 where: short stacking energy: -168.701 Base-Backbone interact. energy: -0.000 local terms energy: -158.845166 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -576.365372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.365372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.538321 (E_RNA) where: Base-Base interactions energy: -429.616 where: short stacking energy: -166.713 Base-Backbone interact. energy: -0.013 local terms energy: -146.909724 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -575.724918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.724918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.038282 (E_RNA) where: Base-Base interactions energy: -434.869 where: short stacking energy: -164.460 Base-Backbone interact. energy: -0.013 local terms energy: -141.391383 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -577.998486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.998486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.323443 (E_RNA) where: Base-Base interactions energy: -436.409 where: short stacking energy: -169.804 Base-Backbone interact. energy: -0.166 local terms energy: -141.747734 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -46.489 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -475.267121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.267121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.801153 (E_RNA) where: Base-Base interactions energy: -350.881 where: short stacking energy: -124.477 Base-Backbone interact. energy: 4.034 local terms energy: -128.954640 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -36.156 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: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -483.412603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.412603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.031888 (E_RNA) where: Base-Base interactions energy: -389.509 where: short stacking energy: -152.358 Base-Backbone interact. energy: -0.047 local terms energy: -124.475714 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -45.401 Dist. restrs. and SS energy: 30.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -609.694040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.694040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.758598 (E_RNA) where: Base-Base interactions energy: -444.602 where: short stacking energy: -168.575 Base-Backbone interact. energy: -0.001 local terms energy: -165.156593 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -600.214390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.214390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.348879 (E_RNA) where: Base-Base interactions energy: -430.838 where: short stacking energy: -167.526 Base-Backbone interact. energy: -0.000 local terms energy: -169.510779 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -49.421 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: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -594.640528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.640528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.748801 (E_RNA) where: Base-Base interactions energy: -450.539 where: short stacking energy: -173.983 Base-Backbone interact. energy: -0.002 local terms energy: -144.208386 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -595.273874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.273874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.870009 (E_RNA) where: Base-Base interactions energy: -426.349 where: short stacking energy: -162.112 Base-Backbone interact. energy: -0.002 local terms energy: -169.519375 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -568.942315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.942315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.022209 (E_RNA) where: Base-Base interactions energy: -428.065 where: short stacking energy: -163.264 Base-Backbone interact. energy: -0.123 local terms energy: -140.833886 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -572.235575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.235575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.588260 (E_RNA) where: Base-Base interactions energy: -424.974 where: short stacking energy: -166.417 Base-Backbone interact. energy: 0.224 local terms energy: -147.838894 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -48.728 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: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -556.440139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.440139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.657857 (E_RNA) where: Base-Base interactions energy: -406.637 where: short stacking energy: -152.342 Base-Backbone interact. energy: -0.682 local terms energy: -149.338296 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -551.160694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.160694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.576738 (E_RNA) where: Base-Base interactions energy: -415.681 where: short stacking energy: -155.836 Base-Backbone interact. energy: -0.001 local terms energy: -135.894550 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -45.463 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: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -485.647453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.647453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.419495 (E_RNA) where: Base-Base interactions energy: -364.098 where: short stacking energy: -131.642 Base-Backbone interact. energy: 2.279 local terms energy: -124.600957 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -35.129 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -477.792959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.792959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.027167 (E_RNA) where: Base-Base interactions energy: -358.198 where: short stacking energy: -139.099 Base-Backbone interact. energy: -0.029 local terms energy: -143.040585 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -46.844 Dist. restrs. and SS energy: 23.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -602.662780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.662780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.820653 (E_RNA) where: Base-Base interactions energy: -441.185 where: short stacking energy: -170.141 Base-Backbone interact. energy: -0.003 local terms energy: -161.632913 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -606.579627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.579627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.044493 (E_RNA) where: Base-Base interactions energy: -435.399 where: short stacking energy: -168.353 Base-Backbone interact. energy: -0.001 local terms energy: -171.644410 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -35.756 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -598.659825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.659825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.808037 (E_RNA) where: Base-Base interactions energy: -437.854 where: short stacking energy: -167.532 Base-Backbone interact. energy: -0.001 local terms energy: -160.953096 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -52.285 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -595.547923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.547923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.706516 (E_RNA) where: Base-Base interactions energy: -436.633 where: short stacking energy: -168.198 Base-Backbone interact. energy: -0.177 local terms energy: -158.896513 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -591.997616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.997616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.492968 (E_RNA) where: Base-Base interactions energy: -433.278 where: short stacking energy: -167.896 Base-Backbone interact. energy: -0.003 local terms energy: -159.212152 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -49.189 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: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -576.168628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.168628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.268749 (E_RNA) where: Base-Base interactions energy: -422.815 where: short stacking energy: -160.488 Base-Backbone interact. energy: -0.001 local terms energy: -153.452724 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -46.788 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -563.369840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.369840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.444844 (E_RNA) where: Base-Base interactions energy: -405.735 where: short stacking energy: -153.238 Base-Backbone interact. energy: -0.044 local terms energy: -158.665638 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -558.744418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.744418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.017957 (E_RNA) where: Base-Base interactions energy: -419.201 where: short stacking energy: -160.104 Base-Backbone interact. energy: -0.008 local terms energy: -140.214800 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -488.106533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.106533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.064536 (E_RNA) where: Base-Base interactions energy: -366.075 where: short stacking energy: -147.118 Base-Backbone interact. energy: -0.003 local terms energy: -148.260393 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -43.692 Dist. restrs. and SS energy: 25.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -479.087594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.087594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.768294 (E_RNA) where: Base-Base interactions energy: -358.475 where: short stacking energy: -128.708 Base-Backbone interact. energy: 1.931 local terms energy: -123.223852 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -33.730 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -615.399253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.399253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.468664 (E_RNA) where: Base-Base interactions energy: -450.088 where: short stacking energy: -175.522 Base-Backbone interact. energy: -0.001 local terms energy: -165.380356 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -602.229049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.229049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.365616 (E_RNA) where: Base-Base interactions energy: -437.159 where: short stacking energy: -172.550 Base-Backbone interact. energy: -0.001 local terms energy: -165.205967 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -598.577937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.577937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.620291 (E_RNA) where: Base-Base interactions energy: -440.909 where: short stacking energy: -161.775 Base-Backbone interact. energy: -0.016 local terms energy: -158.737814 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -578.548760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.548760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.602127 (E_RNA) where: Base-Base interactions energy: -427.989 where: short stacking energy: -163.817 Base-Backbone interact. energy: -0.005 local terms energy: -151.659625 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -578.105956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.105956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.509892 (E_RNA) where: Base-Base interactions energy: -427.029 where: short stacking energy: -163.765 Base-Backbone interact. energy: -0.001 local terms energy: -151.479767 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -571.874312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.874312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.053955 (E_RNA) where: Base-Base interactions energy: -418.617 where: short stacking energy: -158.522 Base-Backbone interact. energy: -0.002 local terms energy: -154.200251 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -568.941751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.941751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.076158 (E_RNA) where: Base-Base interactions energy: -425.417 where: short stacking energy: -165.407 Base-Backbone interact. energy: -0.004 local terms energy: -143.654850 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -567.401543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.401543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.613485 (E_RNA) where: Base-Base interactions energy: -423.959 where: short stacking energy: -164.107 Base-Backbone interact. energy: -0.004 local terms energy: -143.852402 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -497.748850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.748850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.531209 (E_RNA) where: Base-Base interactions energy: -399.404 where: short stacking energy: -166.561 Base-Backbone interact. energy: -0.306 local terms energy: -132.262366 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 27.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.441 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -467.998210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.998210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.135838 (E_RNA) where: Base-Base interactions energy: -350.835 where: short stacking energy: -130.787 Base-Backbone interact. energy: -1.149 local terms energy: -120.152361 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -36.228 Dist. restrs. and SS energy: 4.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -607.662785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.662785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.905212 (E_RNA) where: Base-Base interactions energy: -445.416 where: short stacking energy: -171.425 Base-Backbone interact. energy: -0.001 local terms energy: -162.487611 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -50.554 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: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -606.733969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.733969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.826637 (E_RNA) where: Base-Base interactions energy: -435.695 where: short stacking energy: -170.122 Base-Backbone interact. energy: -0.001 local terms energy: -171.476901 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -597.550222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.550222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.690837 (E_RNA) where: Base-Base interactions energy: -440.183 where: short stacking energy: -171.146 Base-Backbone interact. energy: -0.001 local terms energy: -157.506499 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -52.229 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: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -586.403379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.403379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.830786 (E_RNA) where: Base-Base interactions energy: -429.555 where: short stacking energy: -167.737 Base-Backbone interact. energy: -0.168 local terms energy: -157.699127 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -576.153527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.153527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.355004 (E_RNA) where: Base-Base interactions energy: -423.998 where: short stacking energy: -166.167 Base-Backbone interact. energy: -0.007 local terms energy: -152.350172 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -47.859 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: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -567.753567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.753567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.894193 (E_RNA) where: Base-Base interactions energy: -417.512 where: short stacking energy: -158.427 Base-Backbone interact. energy: -0.004 local terms energy: -150.377904 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -48.352 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: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -557.600046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.600046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.400156 (E_RNA) where: Base-Base interactions energy: -413.222 where: short stacking energy: -161.812 Base-Backbone interact. energy: -0.003 local terms energy: -145.175089 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -561.417443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.417443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.586689 (E_RNA) where: Base-Base interactions energy: -427.609 where: short stacking energy: -166.817 Base-Backbone interact. energy: -0.002 local terms energy: -134.752606 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -505.442533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.442533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.169158 (E_RNA) where: Base-Base interactions energy: -385.770 where: short stacking energy: -158.935 Base-Backbone interact. energy: -0.003 local terms energy: -147.395583 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 27.727 (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: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -479.421635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.421635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.096342 (E_RNA) where: Base-Base interactions energy: -359.604 where: short stacking energy: -133.598 Base-Backbone interact. energy: 0.544 local terms energy: -125.036147 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: 4.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -609.870107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.870107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.210341 (E_RNA) where: Base-Base interactions energy: -439.441 where: short stacking energy: -172.004 Base-Backbone interact. energy: -0.003 local terms energy: -170.765992 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -32.247 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -607.134045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.134045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.211426 (E_RNA) where: Base-Base interactions energy: -447.722 where: short stacking energy: -174.818 Base-Backbone interact. energy: -0.002 local terms energy: -159.487247 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -51.593 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: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -599.473796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.473796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.766791 (E_RNA) where: Base-Base interactions energy: -439.305 where: short stacking energy: -170.789 Base-Backbone interact. energy: -0.002 local terms energy: -160.459541 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -52.763 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -590.909398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.909398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.152059 (E_RNA) where: Base-Base interactions energy: -438.529 where: short stacking energy: -170.237 Base-Backbone interact. energy: -0.290 local terms energy: -152.609251 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -578.195233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.195233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.322980 (E_RNA) where: Base-Base interactions energy: -424.184 where: short stacking energy: -161.445 Base-Backbone interact. energy: -0.001 local terms energy: -154.455671 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -577.349645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.349645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.546844 (E_RNA) where: Base-Base interactions energy: -420.185 where: short stacking energy: -156.285 Base-Backbone interact. energy: -0.000 local terms energy: -157.361415 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -562.174700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.174700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.728498 (E_RNA) where: Base-Base interactions energy: -421.201 where: short stacking energy: -168.246 Base-Backbone interact. energy: -0.043 local terms energy: -141.484297 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -558.673185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.673185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.516773 (E_RNA) where: Base-Base interactions energy: -406.978 where: short stacking energy: -160.708 Base-Backbone interact. energy: -0.003 local terms energy: -152.535219 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -498.882496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.882496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.250756 (E_RNA) where: Base-Base interactions energy: -376.600 where: short stacking energy: -145.580 Base-Backbone interact. energy: -0.036 local terms energy: -150.230785 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 27.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -479.550740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.550740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.951721 (E_RNA) where: Base-Base interactions energy: -359.506 where: short stacking energy: -129.412 Base-Backbone interact. energy: 0.065 local terms energy: -122.511150 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -608.187808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.187808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.510161 (E_RNA) where: Base-Base interactions energy: -439.176 where: short stacking energy: -168.783 Base-Backbone interact. energy: -0.127 local terms energy: -169.207189 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -590.039199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.039199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.383496 (E_RNA) where: Base-Base interactions energy: -431.645 where: short stacking energy: -166.428 Base-Backbone interact. energy: -0.004 local terms energy: -158.734633 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -51.179 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: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -597.429179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.429179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.878732 (E_RNA) where: Base-Base interactions energy: -433.265 where: short stacking energy: -167.379 Base-Backbone interact. energy: -0.001 local terms energy: -164.612094 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -580.290331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.290331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.449113 (E_RNA) where: Base-Base interactions energy: -430.996 where: short stacking energy: -161.814 Base-Backbone interact. energy: -0.004 local terms energy: -150.148123 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -584.706746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.706746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.861500 (E_RNA) where: Base-Base interactions energy: -431.344 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.042 local terms energy: -153.475980 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -48.141 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: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -574.731794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.731794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.257923 (E_RNA) where: Base-Base interactions energy: -424.128 where: short stacking energy: -162.230 Base-Backbone interact. energy: -0.009 local terms energy: -151.120821 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -559.592289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.592289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.826310 (E_RNA) where: Base-Base interactions energy: -420.655 where: short stacking energy: -163.193 Base-Backbone interact. energy: -0.002 local terms energy: -140.030543 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -553.081142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.081142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.338001 (E_RNA) where: Base-Base interactions energy: -427.765 where: short stacking energy: -163.605 Base-Backbone interact. energy: -0.021 local terms energy: -125.552103 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -0.413 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -48.006 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: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -497.166263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.166263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.063749 (E_RNA) where: Base-Base interactions energy: -392.271 where: short stacking energy: -152.636 Base-Backbone interact. energy: -0.294 local terms energy: -131.499246 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: 26.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -490.163477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.163477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.158523 (E_RNA) where: Base-Base interactions energy: -365.977 where: short stacking energy: -132.410 Base-Backbone interact. energy: 0.538 local terms energy: -128.720283 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -617.924094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.924094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.310497 (E_RNA) where: Base-Base interactions energy: -443.595 where: short stacking energy: -168.782 Base-Backbone interact. energy: -0.005 local terms energy: -174.710282 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -51.879 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -602.517499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.517499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.592319 (E_RNA) where: Base-Base interactions energy: -439.161 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.000 local terms energy: -163.431142 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -52.145 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: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -595.735108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.735108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.853261 (E_RNA) where: Base-Base interactions energy: -432.781 where: short stacking energy: -167.957 Base-Backbone interact. energy: -0.001 local terms energy: -163.070722 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -50.101 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: 367 Temperature: 1.050000 Total energy: -591.793123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.793123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.926537 (E_RNA) where: Base-Base interactions energy: -433.268 where: short stacking energy: -166.714 Base-Backbone interact. energy: -0.001 local terms energy: -159.269810 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -577.153775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.153775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.573599 (E_RNA) where: Base-Base interactions energy: -416.594 where: short stacking energy: -165.468 Base-Backbone interact. energy: -0.002 local terms energy: -161.333131 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -579.262462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.262462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.364748 (E_RNA) where: Base-Base interactions energy: -433.898 where: short stacking energy: -168.411 Base-Backbone interact. energy: -0.240 local terms energy: -145.227019 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -568.443876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.443876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.986123 (E_RNA) where: Base-Base interactions energy: -428.466 where: short stacking energy: -166.439 Base-Backbone interact. energy: -0.123 local terms energy: -140.397166 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -533.126210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.126210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.012189 (E_RNA) where: Base-Base interactions energy: -399.276 where: short stacking energy: -154.712 Base-Backbone interact. energy: -0.062 local terms energy: -134.674545 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -499.866976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.866976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.834049 (E_RNA) where: Base-Base interactions energy: -389.259 where: short stacking energy: -148.813 Base-Backbone interact. energy: -0.040 local terms energy: -136.534900 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -43.819 Dist. restrs. and SS energy: 25.967 (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: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -489.066569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.066569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.420005 (E_RNA) where: Base-Base interactions energy: -350.065 where: short stacking energy: -124.949 Base-Backbone interact. energy: -0.430 local terms energy: -142.925274 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -42.321 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -609.278222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.278222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.607080 (E_RNA) where: Base-Base interactions energy: -444.885 where: short stacking energy: -176.414 Base-Backbone interact. energy: -0.001 local terms energy: -164.984056 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -34.618 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -605.149442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.149442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.229667 (E_RNA) where: Base-Base interactions energy: -438.488 where: short stacking energy: -166.037 Base-Backbone interact. energy: -0.001 local terms energy: -166.740513 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -51.049 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: 368 Temperature: 1.000000 Total energy: -601.244038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.244038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.371941 (E_RNA) where: Base-Base interactions energy: -437.795 where: short stacking energy: -168.531 Base-Backbone interact. energy: -0.001 local terms energy: -164.411566 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -589.958771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.958771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.227888 (E_RNA) where: Base-Base interactions energy: -432.176 where: short stacking energy: -167.600 Base-Backbone interact. energy: -0.003 local terms energy: -158.049003 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -51.400 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: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -579.230406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.230406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.394259 (E_RNA) where: Base-Base interactions energy: -431.189 where: short stacking energy: -163.672 Base-Backbone interact. energy: -0.003 local terms energy: -148.201937 where: bonds (distance) C4'-P energy: -13.639 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -576.297893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.297893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.889972 (E_RNA) where: Base-Base interactions energy: -418.782 where: short stacking energy: -161.261 Base-Backbone interact. energy: -0.004 local terms energy: -158.104038 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -556.806872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.806872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.230096 (E_RNA) where: Base-Base interactions energy: -414.280 where: short stacking energy: -158.839 Base-Backbone interact. energy: -0.002 local terms energy: -144.638123 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.690 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -542.413092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.413092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.925794 (E_RNA) where: Base-Base interactions energy: -416.189 where: short stacking energy: -158.614 Base-Backbone interact. energy: -0.009 local terms energy: -126.728546 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -46.165 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -499.602218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.602218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.926605 (E_RNA) where: Base-Base interactions energy: -388.022 where: short stacking energy: -140.611 Base-Backbone interact. energy: 1.201 local terms energy: -114.106249 where: bonds (distance) C4'-P energy: -10.988 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -39.081 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: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -475.169952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.169952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.675907 (E_RNA) where: Base-Base interactions energy: -364.513 where: short stacking energy: -143.828 Base-Backbone interact. energy: -0.005 local terms energy: -137.158539 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -44.609 Dist. restrs. and SS energy: 26.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -613.678851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.678851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.809020 (E_RNA) where: Base-Base interactions energy: -450.144 where: short stacking energy: -178.250 Base-Backbone interact. energy: -0.003 local terms energy: -163.740980 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -52.414 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -600.391866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.391866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.725896 (E_RNA) where: Base-Base interactions energy: -435.946 where: short stacking energy: -168.301 Base-Backbone interact. energy: -0.033 local terms energy: -164.909601 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -601.496117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.496117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.756034 (E_RNA) where: Base-Base interactions energy: -435.442 where: short stacking energy: -168.365 Base-Backbone interact. energy: -0.001 local terms energy: -166.797069 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -52.109 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -585.912115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.912115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.082115 (E_RNA) where: Base-Base interactions energy: -432.937 where: short stacking energy: -167.769 Base-Backbone interact. energy: -0.001 local terms energy: -154.034554 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -51.919 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -586.869290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.869290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.661425 (E_RNA) where: Base-Base interactions energy: -429.210 where: short stacking energy: -164.795 Base-Backbone interact. energy: -0.123 local terms energy: -158.623697 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -573.584576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.584576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.149636 (E_RNA) where: Base-Base interactions energy: -423.296 where: short stacking energy: -162.740 Base-Backbone interact. energy: -0.044 local terms energy: -150.809509 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -49.767 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: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -563.295390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.295390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.544477 (E_RNA) where: Base-Base interactions energy: -423.411 where: short stacking energy: -164.284 Base-Backbone interact. energy: -0.001 local terms energy: -140.920970 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -549.840222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.840222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.083641 (E_RNA) where: Base-Base interactions energy: -409.097 where: short stacking energy: -158.737 Base-Backbone interact. energy: -0.003 local terms energy: -140.983274 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -503.550578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.550578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.694258 (E_RNA) where: Base-Base interactions energy: -376.876 where: short stacking energy: -128.539 Base-Backbone interact. energy: 0.442 local terms energy: -127.260447 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -477.453620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.453620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.668498 (E_RNA) where: Base-Base interactions energy: -369.865 where: short stacking energy: -144.866 Base-Backbone interact. energy: -0.505 local terms energy: -134.298916 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 27.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -609.971355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.971355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.068371 (E_RNA) where: Base-Base interactions energy: -440.837 where: short stacking energy: -171.513 Base-Backbone interact. energy: -0.017 local terms energy: -170.530315 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -606.307816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.307816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.812084 (E_RNA) where: Base-Base interactions energy: -444.699 where: short stacking energy: -177.871 Base-Backbone interact. energy: -0.004 local terms energy: -162.109495 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -600.811133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.811133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.361167 (E_RNA) where: Base-Base interactions energy: -440.181 where: short stacking energy: -175.168 Base-Backbone interact. energy: -0.122 local terms energy: -161.058047 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -37.176 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -49.613 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: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -588.623016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.623016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.736186 (E_RNA) where: Base-Base interactions energy: -438.207 where: short stacking energy: -170.882 Base-Backbone interact. energy: -0.000 local terms energy: -150.794080 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -582.577956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.577956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.022148 (E_RNA) where: Base-Base interactions energy: -438.545 where: short stacking energy: -169.873 Base-Backbone interact. energy: -0.001 local terms energy: -144.547997 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -572.900859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.900859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.128454 (E_RNA) where: Base-Base interactions energy: -431.437 where: short stacking energy: -166.931 Base-Backbone interact. energy: -0.002 local terms energy: -141.689561 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -13.709 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -49.657 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: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -569.263431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.263431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.747737 (E_RNA) where: Base-Base interactions energy: -422.793 where: short stacking energy: -161.181 Base-Backbone interact. energy: -0.248 local terms energy: -146.706915 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -569.553331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.553331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.038339 (E_RNA) where: Base-Base interactions energy: -425.660 where: short stacking energy: -165.168 Base-Backbone interact. energy: -0.138 local terms energy: -144.963328 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -513.560598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.560598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.194956 (E_RNA) where: Base-Base interactions energy: -380.587 where: short stacking energy: -128.944 Base-Backbone interact. energy: 1.093 local terms energy: -134.700893 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -476.835290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.835290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.356816 (E_RNA) where: Base-Base interactions energy: -369.280 where: short stacking energy: -141.732 Base-Backbone interact. energy: -0.030 local terms energy: -133.046968 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -11.316 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -43.692 Dist. restrs. and SS energy: 25.522 (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: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -610.067328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.067328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.216134 (E_RNA) where: Base-Base interactions energy: -442.587 where: short stacking energy: -178.088 Base-Backbone interact. energy: -0.001 local terms energy: -167.997617 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -599.897287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.897287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.983927 (E_RNA) where: Base-Base interactions energy: -433.691 where: short stacking energy: -164.844 Base-Backbone interact. energy: -0.002 local terms energy: -166.291063 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -600.378310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.378310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.732604 (E_RNA) where: Base-Base interactions energy: -426.399 where: short stacking energy: -161.334 Base-Backbone interact. energy: -0.590 local terms energy: -173.743985 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -50.321 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: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -594.097098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.097098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.210506 (E_RNA) where: Base-Base interactions energy: -432.213 where: short stacking energy: -166.512 Base-Backbone interact. energy: -0.000 local terms energy: -161.996806 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -48.363 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: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -586.450393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.450393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.631134 (E_RNA) where: Base-Base interactions energy: -426.531 where: short stacking energy: -165.778 Base-Backbone interact. energy: -0.250 local terms energy: -160.711268 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -571.181344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.181344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.652556 (E_RNA) where: Base-Base interactions energy: -428.093 where: short stacking energy: -166.779 Base-Backbone interact. energy: -0.003 local terms energy: -143.556386 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -579.525592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.525592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.780456 (E_RNA) where: Base-Base interactions energy: -430.674 where: short stacking energy: -166.577 Base-Backbone interact. energy: -0.000 local terms energy: -149.106062 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -551.128827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.128827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.768268 (E_RNA) where: Base-Base interactions energy: -414.531 where: short stacking energy: -150.454 Base-Backbone interact. energy: -0.006 local terms energy: -137.231034 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -514.256182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.256182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.902522 (E_RNA) where: Base-Base interactions energy: -383.846 where: short stacking energy: -141.154 Base-Backbone interact. energy: 4.356 local terms energy: -135.413259 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -476.162947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.162947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.395532 (E_RNA) where: Base-Base interactions energy: -371.022 where: short stacking energy: -143.792 Base-Backbone interact. energy: 0.146 local terms energy: -133.519723 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -42.965 Dist. restrs. and SS energy: 28.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -599.874356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.874356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.089854 (E_RNA) where: Base-Base interactions energy: -440.991 where: short stacking energy: -171.172 Base-Backbone interact. energy: -0.005 local terms energy: -159.699049 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -605.423732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.423732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.549940 (E_RNA) where: Base-Base interactions energy: -442.509 where: short stacking energy: -171.958 Base-Backbone interact. energy: -0.011 local terms energy: -163.029652 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -586.093818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.093818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.382732 (E_RNA) where: Base-Base interactions energy: -423.689 where: short stacking energy: -157.287 Base-Backbone interact. energy: -0.014 local terms energy: -162.679350 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -48.337 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: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -586.884263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.884263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.122982 (E_RNA) where: Base-Base interactions energy: -426.265 where: short stacking energy: -165.638 Base-Backbone interact. energy: -0.259 local terms energy: -160.598960 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -52.361 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: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -584.353269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.353269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.962167 (E_RNA) where: Base-Base interactions energy: -432.920 where: short stacking energy: -169.231 Base-Backbone interact. energy: -0.004 local terms energy: -152.177744 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -580.357867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.357867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.422199 (E_RNA) where: Base-Base interactions energy: -429.486 where: short stacking energy: -164.753 Base-Backbone interact. energy: -0.002 local terms energy: -150.934559 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -551.925812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.925812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.083648 (E_RNA) where: Base-Base interactions energy: -411.222 where: short stacking energy: -156.799 Base-Backbone interact. energy: 0.024 local terms energy: -140.885720 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -577.530823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.530823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.703104 (E_RNA) where: Base-Base interactions energy: -432.068 where: short stacking energy: -168.014 Base-Backbone interact. energy: -0.003 local terms energy: -145.631579 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -50.812 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: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -512.851408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.851408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.319090 (E_RNA) where: Base-Base interactions energy: -377.005 where: short stacking energy: -144.397 Base-Backbone interact. energy: 3.764 local terms energy: -140.078624 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -38.982 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: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -476.531212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.531212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.792609 (E_RNA) where: Base-Base interactions energy: -372.993 where: short stacking energy: -150.926 Base-Backbone interact. energy: -0.008 local terms energy: -130.791758 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: 27.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -612.198381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.198381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.391080 (E_RNA) where: Base-Base interactions energy: -443.537 where: short stacking energy: -176.171 Base-Backbone interact. energy: -0.001 local terms energy: -169.097451 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -53.063 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -607.231266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.231266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.398774 (E_RNA) where: Base-Base interactions energy: -436.992 where: short stacking energy: -169.955 Base-Backbone interact. energy: -0.280 local terms energy: -170.126736 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -52.049 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -587.620456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.620456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.879928 (E_RNA) where: Base-Base interactions energy: -431.169 where: short stacking energy: -165.982 Base-Backbone interact. energy: -0.284 local terms energy: -156.426986 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -47.212 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: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -584.169209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.169209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.455417 (E_RNA) where: Base-Base interactions energy: -429.245 where: short stacking energy: -166.287 Base-Backbone interact. energy: -0.002 local terms energy: -155.208282 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -50.372 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: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -587.974487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.974487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.265172 (E_RNA) where: Base-Base interactions energy: -434.309 where: short stacking energy: -165.516 Base-Backbone interact. energy: -0.000 local terms energy: -153.956054 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -579.301334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.301334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.748282 (E_RNA) where: Base-Base interactions energy: -426.363 where: short stacking energy: -163.334 Base-Backbone interact. energy: -0.001 local terms energy: -153.384252 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -544.405158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.405158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.943376 (E_RNA) where: Base-Base interactions energy: -401.432 where: short stacking energy: -150.331 Base-Backbone interact. energy: -0.043 local terms energy: -143.468425 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -567.491785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.491785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.340784 (E_RNA) where: Base-Base interactions energy: -419.349 where: short stacking energy: -157.865 Base-Backbone interact. energy: -0.003 local terms energy: -148.988990 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -503.086550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.086550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.427300 (E_RNA) where: Base-Base interactions energy: -375.312 where: short stacking energy: -140.903 Base-Backbone interact. energy: -0.246 local terms energy: -128.869679 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -34.502 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -460.562775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.562775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.969043 (E_RNA) where: Base-Base interactions energy: -372.642 where: short stacking energy: -144.369 Base-Backbone interact. energy: -0.009 local terms energy: -113.317787 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -40.956 Dist. restrs. and SS energy: 25.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -613.685408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.685408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.915836 (E_RNA) where: Base-Base interactions energy: -444.378 where: short stacking energy: -173.817 Base-Backbone interact. energy: -0.041 local terms energy: -169.496734 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -599.648582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.648582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.820581 (E_RNA) where: Base-Base interactions energy: -439.183 where: short stacking energy: -169.116 Base-Backbone interact. energy: -0.001 local terms energy: -160.811264 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -596.666487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.666487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.875578 (E_RNA) where: Base-Base interactions energy: -432.434 where: short stacking energy: -165.514 Base-Backbone interact. energy: -0.001 local terms energy: -164.878458 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.209 (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: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -575.542053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.542053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.043135 (E_RNA) where: Base-Base interactions energy: -422.149 where: short stacking energy: -161.661 Base-Backbone interact. energy: -0.007 local terms energy: -155.064023 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -575.800442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.800442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.935357 (E_RNA) where: Base-Base interactions energy: -420.525 where: short stacking energy: -160.125 Base-Backbone interact. energy: -0.007 local terms energy: -155.403089 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -592.529129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.529129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.675496 (E_RNA) where: Base-Base interactions energy: -435.288 where: short stacking energy: -166.749 Base-Backbone interact. energy: -0.000 local terms energy: -157.685342 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -570.209264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.209264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.860684 (E_RNA) where: Base-Base interactions energy: -413.037 where: short stacking energy: -163.446 Base-Backbone interact. energy: -0.004 local terms energy: -157.819829 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -49.541 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: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -540.386981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.386981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.647417 (E_RNA) where: Base-Base interactions energy: -402.460 where: short stacking energy: -142.975 Base-Backbone interact. energy: 0.245 local terms energy: -138.431806 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -503.953782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.953782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.312753 (E_RNA) where: Base-Base interactions energy: -372.190 where: short stacking energy: -137.586 Base-Backbone interact. energy: 2.750 local terms energy: -135.872382 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -449.797349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.797349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.621237 (E_RNA) where: Base-Base interactions energy: -361.078 where: short stacking energy: -132.915 Base-Backbone interact. energy: 3.193 local terms energy: -118.737018 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -41.627 Dist. restrs. and SS energy: 26.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -606.392520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.392520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.575814 (E_RNA) where: Base-Base interactions energy: -436.414 where: short stacking energy: -171.693 Base-Backbone interact. energy: -0.043 local terms energy: -170.434712 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -591.581281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.581281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.763811 (E_RNA) where: Base-Base interactions energy: -443.504 where: short stacking energy: -168.879 Base-Backbone interact. energy: -0.000 local terms energy: -151.254806 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.995 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -600.897884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.897884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.120405 (E_RNA) where: Base-Base interactions energy: -430.270 where: short stacking energy: -170.937 Base-Backbone interact. energy: -0.000 local terms energy: -171.035721 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -52.452 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -580.297778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.297778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.517088 (E_RNA) where: Base-Base interactions energy: -423.724 where: short stacking energy: -167.530 Base-Backbone interact. energy: -0.001 local terms energy: -158.137014 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -578.207572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.207572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.470331 (E_RNA) where: Base-Base interactions energy: -430.001 where: short stacking energy: -163.887 Base-Backbone interact. energy: -0.592 local terms energy: -147.876882 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -582.512312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.512312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.772109 (E_RNA) where: Base-Base interactions energy: -419.622 where: short stacking energy: -160.608 Base-Backbone interact. energy: -0.000 local terms energy: -163.150112 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -579.714721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.714721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.169387 (E_RNA) where: Base-Base interactions energy: -422.245 where: short stacking energy: -159.722 Base-Backbone interact. energy: -0.002 local terms energy: -157.921923 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -48.972 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: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -514.584284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.584284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.850540 (E_RNA) where: Base-Base interactions energy: -387.037 where: short stacking energy: -149.374 Base-Backbone interact. energy: -0.218 local terms energy: -127.595004 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -39.245 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: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -531.096484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.096484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.331128 (E_RNA) where: Base-Base interactions energy: -403.730 where: short stacking energy: -152.726 Base-Backbone interact. energy: -0.011 local terms energy: -127.590136 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -48.988 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: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -475.946496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.946496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.089998 (E_RNA) where: Base-Base interactions energy: -364.588 where: short stacking energy: -147.468 Base-Backbone interact. energy: -0.011 local terms energy: -138.490778 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -44.820 Dist. restrs. and SS energy: 27.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -604.233223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.233223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.263575 (E_RNA) where: Base-Base interactions energy: -443.074 where: short stacking energy: -169.228 Base-Backbone interact. energy: -0.001 local terms energy: -161.604848 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -597.676221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.676221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.890532 (E_RNA) where: Base-Base interactions energy: -443.382 where: short stacking energy: -170.656 Base-Backbone interact. energy: -0.001 local terms energy: -157.021981 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.515 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -600.967713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.967713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.063249 (E_RNA) where: Base-Base interactions energy: -438.968 where: short stacking energy: -170.447 Base-Backbone interact. energy: -0.302 local terms energy: -161.792923 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -582.638357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.638357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.975814 (E_RNA) where: Base-Base interactions energy: -429.121 where: short stacking energy: -165.234 Base-Backbone interact. energy: -0.005 local terms energy: -153.849556 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -588.080677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.080677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.313491 (E_RNA) where: Base-Base interactions energy: -432.028 where: short stacking energy: -169.994 Base-Backbone interact. energy: -0.297 local terms energy: -155.989149 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -583.018729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.018729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.291443 (E_RNA) where: Base-Base interactions energy: -424.547 where: short stacking energy: -162.022 Base-Backbone interact. energy: -0.001 local terms energy: -158.743365 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -50.183 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: 376 Temperature: 1.200000 Total energy: -523.708592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.708592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.369631 (E_RNA) where: Base-Base interactions energy: -377.727 where: short stacking energy: -141.098 Base-Backbone interact. energy: 0.340 local terms energy: -148.983483 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -559.117298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.117298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.459200 (E_RNA) where: Base-Base interactions energy: -419.795 where: short stacking energy: -159.007 Base-Backbone interact. energy: -0.007 local terms energy: -139.656897 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -483.470591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.470591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.514783 (E_RNA) where: Base-Base interactions energy: -374.333 where: short stacking energy: -148.512 Base-Backbone interact. energy: -0.058 local terms energy: -134.123994 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 25.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -515.481588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.481588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.936845 (E_RNA) where: Base-Base interactions energy: -389.702 where: short stacking energy: -146.522 Base-Backbone interact. energy: -0.010 local terms energy: -126.224280 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -44.866 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: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -609.952027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.952027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.984890 (E_RNA) where: Base-Base interactions energy: -449.114 where: short stacking energy: -175.628 Base-Backbone interact. energy: -0.001 local terms energy: -160.869415 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -49.879 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: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -605.327759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.327759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.746312 (E_RNA) where: Base-Base interactions energy: -436.049 where: short stacking energy: -167.776 Base-Backbone interact. energy: -0.004 local terms energy: -169.694213 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -37.256 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -586.462703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.462703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.688991 (E_RNA) where: Base-Base interactions energy: -431.054 where: short stacking energy: -164.448 Base-Backbone interact. energy: -0.486 local terms energy: -155.843396 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -587.411294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.411294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.431330 (E_RNA) where: Base-Base interactions energy: -426.040 where: short stacking energy: -166.517 Base-Backbone interact. energy: -0.009 local terms energy: -161.381936 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -580.110248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.110248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.193515 (E_RNA) where: Base-Base interactions energy: -434.176 where: short stacking energy: -170.819 Base-Backbone interact. energy: -0.361 local terms energy: -145.656007 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -576.713193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.713193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.466280 (E_RNA) where: Base-Base interactions energy: -425.596 where: short stacking energy: -164.776 Base-Backbone interact. energy: -0.003 local terms energy: -151.867244 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -48.934 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: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -519.660020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.660020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.116773 (E_RNA) where: Base-Base interactions energy: -384.039 where: short stacking energy: -132.643 Base-Backbone interact. energy: 0.727 local terms energy: -136.804458 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -36.699 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: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -575.024074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.024074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.498172 (E_RNA) where: Base-Base interactions energy: -423.816 where: short stacking energy: -163.583 Base-Backbone interact. energy: -0.010 local terms energy: -151.887709 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -485.865997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.865997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.746490 (E_RNA) where: Base-Base interactions energy: -382.287 where: short stacking energy: -145.013 Base-Backbone interact. energy: -0.003 local terms energy: -129.311332 where: bonds (distance) C4'-P energy: -11.678 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 24.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -511.683071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.683071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.044391 (E_RNA) where: Base-Base interactions energy: -387.599 where: short stacking energy: -140.117 Base-Backbone interact. energy: -0.597 local terms energy: -123.849045 where: bonds (distance) C4'-P energy: -10.941 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -613.724969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.724969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.796762 (E_RNA) where: Base-Base interactions energy: -453.023 where: short stacking energy: -175.441 Base-Backbone interact. energy: -0.002 local terms energy: -160.772264 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -50.032 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: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -603.544259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.544259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.714919 (E_RNA) where: Base-Base interactions energy: -449.434 where: short stacking energy: -171.902 Base-Backbone interact. energy: -0.000 local terms energy: -157.939956 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.660 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -597.792938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.792938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.262165 (E_RNA) where: Base-Base interactions energy: -432.087 where: short stacking energy: -168.121 Base-Backbone interact. energy: -0.001 local terms energy: -166.174597 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -579.235758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.235758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.580427 (E_RNA) where: Base-Base interactions energy: -419.107 where: short stacking energy: -162.625 Base-Backbone interact. energy: -0.016 local terms energy: -160.798906 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -589.142117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.142117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.265749 (E_RNA) where: Base-Base interactions energy: -435.138 where: short stacking energy: -166.548 Base-Backbone interact. energy: -0.001 local terms energy: -154.126802 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -567.645853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.645853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.255478 (E_RNA) where: Base-Base interactions energy: -422.292 where: short stacking energy: -165.290 Base-Backbone interact. energy: -0.003 local terms energy: -145.960830 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -48.301 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: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -561.219863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.219863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.541459 (E_RNA) where: Base-Base interactions energy: -422.626 where: short stacking energy: -166.263 Base-Backbone interact. energy: -0.002 local terms energy: -138.913651 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -518.456237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.456237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.726813 (E_RNA) where: Base-Base interactions energy: -380.062 where: short stacking energy: -136.847 Base-Backbone interact. energy: 0.487 local terms energy: -142.151206 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -40.700 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -533.768263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.768263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.077132 (E_RNA) where: Base-Base interactions energy: -400.566 where: short stacking energy: -151.756 Base-Backbone interact. energy: -0.010 local terms energy: -133.604986 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -44.833 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -499.559598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.559598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.432776 (E_RNA) where: Base-Base interactions energy: -380.259 where: short stacking energy: -145.270 Base-Backbone interact. energy: -0.003 local terms energy: -146.170266 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 26.873 (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: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -608.540545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.540545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.635411 (E_RNA) where: Base-Base interactions energy: -448.237 where: short stacking energy: -175.640 Base-Backbone interact. energy: 0.298 local terms energy: -160.696988 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -49.862 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: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -592.094297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.094297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.717660 (E_RNA) where: Base-Base interactions energy: -429.794 where: short stacking energy: -166.502 Base-Backbone interact. energy: -0.243 local terms energy: -162.680941 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -606.008951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.008951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.317666 (E_RNA) where: Base-Base interactions energy: -441.153 where: short stacking energy: -167.324 Base-Backbone interact. energy: -0.034 local terms energy: -165.130398 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -51.640 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: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -597.687916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.687916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.894274 (E_RNA) where: Base-Base interactions energy: -427.936 where: short stacking energy: -164.967 Base-Backbone interact. energy: -0.001 local terms energy: -170.484508 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -53.212 Dist. restrs. and SS energy: 0.206 (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: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -582.805080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.805080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.151664 (E_RNA) where: Base-Base interactions energy: -434.456 where: short stacking energy: -169.336 Base-Backbone interact. energy: -0.001 local terms energy: -148.817141 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -572.292388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.292388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.510058 (E_RNA) where: Base-Base interactions energy: -426.365 where: short stacking energy: -162.175 Base-Backbone interact. energy: -0.000 local terms energy: -146.144474 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -573.466918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.466918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.794027 (E_RNA) where: Base-Base interactions energy: -422.480 where: short stacking energy: -160.672 Base-Backbone interact. energy: -0.021 local terms energy: -151.292435 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -50.528 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: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -545.741594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.741594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.145526 (E_RNA) where: Base-Base interactions energy: -405.766 where: short stacking energy: -153.466 Base-Backbone interact. energy: -0.084 local terms energy: -140.561089 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -506.159122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.159122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.034429 (E_RNA) where: Base-Base interactions energy: -371.944 where: short stacking energy: -136.824 Base-Backbone interact. energy: -1.032 local terms energy: -134.057830 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -42.474 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: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -484.366033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.366033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.032145 (E_RNA) where: Base-Base interactions energy: -378.293 where: short stacking energy: -155.911 Base-Backbone interact. energy: -0.084 local terms energy: -133.655614 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -43.578 Dist. restrs. and SS energy: 27.666 (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: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -603.962195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.962195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.187152 (E_RNA) where: Base-Base interactions energy: -435.176 where: short stacking energy: -165.596 Base-Backbone interact. energy: -0.007 local terms energy: -169.004779 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -47.364 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: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -607.786774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.786774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.026132 (E_RNA) where: Base-Base interactions energy: -443.173 where: short stacking energy: -176.197 Base-Backbone interact. energy: -0.000 local terms energy: -164.852893 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -598.069684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.069684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.240654 (E_RNA) where: Base-Base interactions energy: -430.941 where: short stacking energy: -166.469 Base-Backbone interact. energy: 0.266 local terms energy: -167.565539 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -52.779 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -593.941702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.941702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.700856 (E_RNA) where: Base-Base interactions energy: -432.002 where: short stacking energy: -162.789 Base-Backbone interact. energy: 0.704 local terms energy: -163.401974 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -51.686 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: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -579.331018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.331018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.727717 (E_RNA) where: Base-Base interactions energy: -428.279 where: short stacking energy: -163.170 Base-Backbone interact. energy: -0.023 local terms energy: -151.426076 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -573.768395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.768395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.301817 (E_RNA) where: Base-Base interactions energy: -422.782 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.002 local terms energy: -151.517452 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -50.936 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: 380 Temperature: 1.200000 Total energy: -550.393932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.393932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.776264 (E_RNA) where: Base-Base interactions energy: -412.005 where: short stacking energy: -153.061 Base-Backbone interact. energy: 0.487 local terms energy: -139.257443 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -541.438636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.438636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.710556 (E_RNA) where: Base-Base interactions energy: -413.749 where: short stacking energy: -157.288 Base-Backbone interact. energy: -0.180 local terms energy: -127.781937 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -494.768911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.768911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.934866 (E_RNA) where: Base-Base interactions energy: -375.655 where: short stacking energy: -137.680 Base-Backbone interact. energy: -0.484 local terms energy: -122.796621 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -463.040729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.040729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.960708 (E_RNA) where: Base-Base interactions energy: -375.179 where: short stacking energy: -147.796 Base-Backbone interact. energy: 0.800 local terms energy: -118.096058 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -40.898 Dist. restrs. and SS energy: 27.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -603.525216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.525216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.955773 (E_RNA) where: Base-Base interactions energy: -437.601 where: short stacking energy: -168.675 Base-Backbone interact. energy: -0.007 local terms energy: -166.347848 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -49.281 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: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -611.230162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.230162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.302547 (E_RNA) where: Base-Base interactions energy: -440.223 where: short stacking energy: -171.725 Base-Backbone interact. energy: -0.003 local terms energy: -171.076623 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -34.731 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -603.963218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.963218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.094888 (E_RNA) where: Base-Base interactions energy: -440.575 where: short stacking energy: -173.449 Base-Backbone interact. energy: -0.000 local terms energy: -163.519194 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -579.905578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.905578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.040875 (E_RNA) where: Base-Base interactions energy: -433.102 where: short stacking energy: -163.805 Base-Backbone interact. energy: -0.238 local terms energy: -147.160927 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -587.417450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.417450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.805037 (E_RNA) where: Base-Base interactions energy: -428.071 where: short stacking energy: -164.427 Base-Backbone interact. energy: -0.004 local terms energy: -159.730266 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -49.912 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: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -566.415719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.415719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.642867 (E_RNA) where: Base-Base interactions energy: -421.410 where: short stacking energy: -161.606 Base-Backbone interact. energy: -0.001 local terms energy: -145.251402 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.227 (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: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -569.520053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.520053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.717318 (E_RNA) where: Base-Base interactions energy: -430.828 where: short stacking energy: -167.441 Base-Backbone interact. energy: 0.843 local terms energy: -139.731972 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -50.592 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: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -506.367906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.367906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.260327 (E_RNA) where: Base-Base interactions energy: -374.944 where: short stacking energy: -129.735 Base-Backbone interact. energy: -1.392 local terms energy: -130.924427 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -37.748 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: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -527.706848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.706848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.167194 (E_RNA) where: Base-Base interactions energy: -404.617 where: short stacking energy: -156.412 Base-Backbone interact. energy: -0.020 local terms energy: -123.730059 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -480.428529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.428529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.969443 (E_RNA) where: Base-Base interactions energy: -370.932 where: short stacking energy: -142.821 Base-Backbone interact. energy: -0.232 local terms energy: -134.805693 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 25.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -609.693265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.693265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.011612 (E_RNA) where: Base-Base interactions energy: -445.470 where: short stacking energy: -170.044 Base-Backbone interact. energy: -0.006 local terms energy: -164.534762 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -52.573 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: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -607.015111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.015111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.272219 (E_RNA) where: Base-Base interactions energy: -440.130 where: short stacking energy: -169.436 Base-Backbone interact. energy: -0.000 local terms energy: -167.288684 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.257 (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: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -599.898608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.898608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.624566 (E_RNA) where: Base-Base interactions energy: -436.553 where: short stacking energy: -166.576 Base-Backbone interact. energy: -0.006 local terms energy: -164.066423 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -49.843 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: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -579.931553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.931553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.139371 (E_RNA) where: Base-Base interactions energy: -430.337 where: short stacking energy: -165.442 Base-Backbone interact. energy: -0.001 local terms energy: -149.801348 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -577.846226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.846226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.157367 (E_RNA) where: Base-Base interactions energy: -433.758 where: short stacking energy: -169.608 Base-Backbone interact. energy: -0.157 local terms energy: -144.242265 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -580.444417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.444417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.744374 (E_RNA) where: Base-Base interactions energy: -422.163 where: short stacking energy: -158.398 Base-Backbone interact. energy: -0.076 local terms energy: -160.662133 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.157 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -562.100263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.100263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.136815 (E_RNA) where: Base-Base interactions energy: -428.707 where: short stacking energy: -165.577 Base-Backbone interact. energy: -0.288 local terms energy: -133.141874 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -46.620 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -506.229650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.229650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.654767 (E_RNA) where: Base-Base interactions energy: -377.536 where: short stacking energy: -141.222 Base-Backbone interact. energy: -1.185 local terms energy: -128.934663 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -40.297 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -520.395274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.395274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.959828 (E_RNA) where: Base-Base interactions energy: -397.759 where: short stacking energy: -147.919 Base-Backbone interact. energy: -0.018 local terms energy: -123.182969 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -46.568 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: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -481.388244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.388244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.930635 (E_RNA) where: Base-Base interactions energy: -382.591 where: short stacking energy: -146.564 Base-Backbone interact. energy: -0.606 local terms energy: -122.733128 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 24.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -607.219642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.219642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.529072 (E_RNA) where: Base-Base interactions energy: -437.745 where: short stacking energy: -170.015 Base-Backbone interact. energy: -0.002 local terms energy: -169.782061 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -603.381128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.381128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.793972 (E_RNA) where: Base-Base interactions energy: -441.405 where: short stacking energy: -173.537 Base-Backbone interact. energy: -0.001 local terms energy: -162.388145 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -598.205254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.205254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.385263 (E_RNA) where: Base-Base interactions energy: -431.936 where: short stacking energy: -166.978 Base-Backbone interact. energy: -0.001 local terms energy: -166.448666 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -588.453659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.453659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.563613 (E_RNA) where: Base-Base interactions energy: -437.316 where: short stacking energy: -170.407 Base-Backbone interact. energy: -0.001 local terms energy: -151.246617 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -49.712 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: 383 Temperature: 1.100000 Total energy: -583.775157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.775157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.857526 (E_RNA) where: Base-Base interactions energy: -434.643 where: short stacking energy: -166.603 Base-Backbone interact. energy: -0.240 local terms energy: -148.974473 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -564.989070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.989070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.013678 (E_RNA) where: Base-Base interactions energy: -420.908 where: short stacking energy: -158.705 Base-Backbone interact. energy: -0.007 local terms energy: -144.098592 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -561.320948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.320948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.507695 (E_RNA) where: Base-Base interactions energy: -413.595 where: short stacking energy: -156.867 Base-Backbone interact. energy: -0.004 local terms energy: -147.908792 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -47.229 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: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -538.972812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.972812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.545564 (E_RNA) where: Base-Base interactions energy: -402.481 where: short stacking energy: -153.514 Base-Backbone interact. energy: -0.369 local terms energy: -136.869754 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -44.554 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -496.320106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.320106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.523295 (E_RNA) where: Base-Base interactions energy: -361.507 where: short stacking energy: -135.765 Base-Backbone interact. energy: 2.288 local terms energy: -138.303998 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -488.749022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.749022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.106465 (E_RNA) where: Base-Base interactions energy: -375.950 where: short stacking energy: -145.297 Base-Backbone interact. energy: -1.085 local terms energy: -140.071338 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -46.860 Dist. restrs. and SS energy: 28.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -605.942765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.942765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.001816 (E_RNA) where: Base-Base interactions energy: -445.279 where: short stacking energy: -171.304 Base-Backbone interact. energy: -0.047 local terms energy: -160.675644 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -49.144 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: 384 Temperature: 0.950000 Total energy: -599.772138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.772138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.100173 (E_RNA) where: Base-Base interactions energy: -432.328 where: short stacking energy: -166.246 Base-Backbone interact. energy: -0.009 local terms energy: -167.762847 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -597.112555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.112555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.253519 (E_RNA) where: Base-Base interactions energy: -448.415 where: short stacking energy: -174.480 Base-Backbone interact. energy: -0.000 local terms energy: -149.802869 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -591.314369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.314369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.575513 (E_RNA) where: Base-Base interactions energy: -434.967 where: short stacking energy: -166.856 Base-Backbone interact. energy: -0.003 local terms energy: -156.605521 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -45.551 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -586.484691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.484691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.617573 (E_RNA) where: Base-Base interactions energy: -433.724 where: short stacking energy: -171.988 Base-Backbone interact. energy: -0.010 local terms energy: -152.883784 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -572.847426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.847426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.317015 (E_RNA) where: Base-Base interactions energy: -422.100 where: short stacking energy: -163.921 Base-Backbone interact. energy: -0.576 local terms energy: -150.641192 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -44.134 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: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -562.088062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.088062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.737708 (E_RNA) where: Base-Base interactions energy: -416.913 where: short stacking energy: -161.827 Base-Backbone interact. energy: -0.007 local terms energy: -145.818393 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -45.633 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -562.822632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.822632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.032516 (E_RNA) where: Base-Base interactions energy: -418.490 where: short stacking energy: -159.555 Base-Backbone interact. energy: -0.001 local terms energy: -144.540731 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -50.409 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: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -502.481327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.481327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.733610 (E_RNA) where: Base-Base interactions energy: -383.441 where: short stacking energy: -148.041 Base-Backbone interact. energy: -0.002 local terms energy: -143.290345 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 24.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -495.907938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.907938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.989758 (E_RNA) where: Base-Base interactions energy: -363.755 where: short stacking energy: -135.892 Base-Backbone interact. energy: 3.984 local terms energy: -138.218501 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -35.829 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: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -612.275830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.275830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.436621 (E_RNA) where: Base-Base interactions energy: -444.471 where: short stacking energy: -172.031 Base-Backbone interact. energy: -0.001 local terms energy: -168.047293 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -596.669272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.669272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.745684 (E_RNA) where: Base-Base interactions energy: -445.440 where: short stacking energy: -171.224 Base-Backbone interact. energy: -0.001 local terms energy: -151.304605 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -601.132428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.132428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.216012 (E_RNA) where: Base-Base interactions energy: -436.078 where: short stacking energy: -172.315 Base-Backbone interact. energy: -0.042 local terms energy: -165.096291 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -591.471354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.471354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.605955 (E_RNA) where: Base-Base interactions energy: -433.199 where: short stacking energy: -163.272 Base-Backbone interact. energy: -0.001 local terms energy: -158.406299 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -50.699 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: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -597.774423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.774423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.959776 (E_RNA) where: Base-Base interactions energy: -436.979 where: short stacking energy: -167.490 Base-Backbone interact. energy: -0.001 local terms energy: -160.978847 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -579.821773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.821773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.620754 (E_RNA) where: Base-Base interactions energy: -432.858 where: short stacking energy: -168.418 Base-Backbone interact. energy: -0.252 local terms energy: -147.510641 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -50.729 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: 7, replica: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -552.965768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.965768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.159702 (E_RNA) where: Base-Base interactions energy: -422.070 where: short stacking energy: -157.939 Base-Backbone interact. energy: -0.005 local terms energy: -131.084886 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -48.669 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: 385 Temperature: 1.250000 Total energy: -571.156264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.156264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.767320 (E_RNA) where: Base-Base interactions energy: -425.827 where: short stacking energy: -166.259 Base-Backbone interact. energy: -0.001 local terms energy: -145.939005 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -14.129 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -49.075 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: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -501.909721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.909721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.714520 (E_RNA) where: Base-Base interactions energy: -394.965 where: short stacking energy: -162.971 Base-Backbone interact. energy: -0.508 local terms energy: -133.882819 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 25.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.642 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -501.997942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.997942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.195197 (E_RNA) where: Base-Base interactions energy: -372.606 where: short stacking energy: -147.438 Base-Backbone interact. energy: 1.669 local terms energy: -132.258010 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -609.356729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.356729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.675284 (E_RNA) where: Base-Base interactions energy: -440.841 where: short stacking energy: -172.895 Base-Backbone interact. energy: -0.001 local terms energy: -168.833783 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -606.634498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.634498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.665999 (E_RNA) where: Base-Base interactions energy: -444.702 where: short stacking energy: -168.791 Base-Backbone interact. energy: -0.001 local terms energy: -162.621093 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -596.762382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.762382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.049459 (E_RNA) where: Base-Base interactions energy: -435.704 where: short stacking energy: -170.424 Base-Backbone interact. energy: -0.157 local terms energy: -161.188631 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -50.384 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: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -590.476885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.476885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.580482 (E_RNA) where: Base-Base interactions energy: -433.985 where: short stacking energy: -163.209 Base-Backbone interact. energy: -0.001 local terms energy: -156.595237 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -48.992 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: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -584.038522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.038522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.363656 (E_RNA) where: Base-Base interactions energy: -429.898 where: short stacking energy: -169.333 Base-Backbone interact. energy: -0.006 local terms energy: -154.993972 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -581.820220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.820220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.009913 (E_RNA) where: Base-Base interactions energy: -440.178 where: short stacking energy: -167.454 Base-Backbone interact. energy: -0.042 local terms energy: -141.789893 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -578.320011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.320011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.566258 (E_RNA) where: Base-Base interactions energy: -422.673 where: short stacking energy: -158.022 Base-Backbone interact. energy: -0.023 local terms energy: -155.869654 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -51.948 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: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -541.781094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.781094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.027109 (E_RNA) where: Base-Base interactions energy: -414.734 where: short stacking energy: -159.268 Base-Backbone interact. energy: -0.007 local terms energy: -127.285819 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -45.975 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: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -513.526117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.526117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.541851 (E_RNA) where: Base-Base interactions energy: -382.980 where: short stacking energy: -145.789 Base-Backbone interact. energy: -0.329 local terms energy: -131.232262 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -40.701 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: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -481.402270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.402270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.988180 (E_RNA) where: Base-Base interactions energy: -377.665 where: short stacking energy: -144.692 Base-Backbone interact. energy: -0.003 local terms energy: -128.320346 where: bonds (distance) C4'-P energy: -12.494 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -43.160 Dist. restrs. and SS energy: 24.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -611.925721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.925721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.011180 (E_RNA) where: Base-Base interactions energy: -438.799 where: short stacking energy: -170.992 Base-Backbone interact. energy: -0.170 local terms energy: -173.042120 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -52.621 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -607.417064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.417064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.852929 (E_RNA) where: Base-Base interactions energy: -437.363 where: short stacking energy: -166.470 Base-Backbone interact. energy: -0.211 local terms energy: -170.302828 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -602.594789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.594789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.932837 (E_RNA) where: Base-Base interactions energy: -437.355 where: short stacking energy: -170.780 Base-Backbone interact. energy: -0.002 local terms energy: -165.576555 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -51.820 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: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -590.575748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.575748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.238996 (E_RNA) where: Base-Base interactions energy: -430.709 where: short stacking energy: -167.101 Base-Backbone interact. energy: -0.008 local terms energy: -162.660764 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.139 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -586.217722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.217722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.475254 (E_RNA) where: Base-Base interactions energy: -425.769 where: short stacking energy: -163.164 Base-Backbone interact. energy: -0.041 local terms energy: -160.664995 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -576.859893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.859893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.066020 (E_RNA) where: Base-Base interactions energy: -420.266 where: short stacking energy: -155.451 Base-Backbone interact. energy: -0.590 local terms energy: -156.859010 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -568.399357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.399357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.166010 (E_RNA) where: Base-Base interactions energy: -420.672 where: short stacking energy: -160.002 Base-Backbone interact. energy: -0.001 local terms energy: -148.492482 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -46.779 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: 387 Temperature: 1.250000 Total energy: -551.621109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.621109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.144792 (E_RNA) where: Base-Base interactions energy: -415.229 where: short stacking energy: -160.150 Base-Backbone interact. energy: -0.191 local terms energy: -136.724629 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -516.566420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.566420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.567149 (E_RNA) where: Base-Base interactions energy: -383.487 where: short stacking energy: -142.853 Base-Backbone interact. energy: -0.464 local terms energy: -133.615769 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -38.527 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: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -488.601156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.601156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.422220 (E_RNA) where: Base-Base interactions energy: -380.351 where: short stacking energy: -143.619 Base-Backbone interact. energy: -0.001 local terms energy: -135.070358 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 26.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -617.076174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.076174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.214550 (E_RNA) where: Base-Base interactions energy: -452.108 where: short stacking energy: -178.542 Base-Backbone interact. energy: -0.007 local terms energy: -165.099390 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -52.301 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -600.838669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.838669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.947021 (E_RNA) where: Base-Base interactions energy: -443.791 where: short stacking energy: -169.617 Base-Backbone interact. energy: -0.003 local terms energy: -157.153305 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -50.544 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: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -599.853374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.853374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.421810 (E_RNA) where: Base-Base interactions energy: -434.580 where: short stacking energy: -172.753 Base-Backbone interact. energy: -0.001 local terms energy: -165.840975 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -36.667 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -50.148 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: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -585.785159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.785159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.248625 (E_RNA) where: Base-Base interactions energy: -431.400 where: short stacking energy: -167.949 Base-Backbone interact. energy: -0.247 local terms energy: -154.738999 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -52.310 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -582.814720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.814720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.890919 (E_RNA) where: Base-Base interactions energy: -429.573 where: short stacking energy: -164.721 Base-Backbone interact. energy: -0.004 local terms energy: -153.923019 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -577.827987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.827987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.305634 (E_RNA) where: Base-Base interactions energy: -427.701 where: short stacking energy: -167.634 Base-Backbone interact. energy: -0.001 local terms energy: -150.602967 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -563.886952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.886952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.986376 (E_RNA) where: Base-Base interactions energy: -414.108 where: short stacking energy: -161.640 Base-Backbone interact. energy: -0.008 local terms energy: -149.870461 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -568.479512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.479512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.671066 (E_RNA) where: Base-Base interactions energy: -423.332 where: short stacking energy: -160.799 Base-Backbone interact. energy: -0.009 local terms energy: -145.330009 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -494.497057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.497057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.289270 (E_RNA) where: Base-Base interactions energy: -388.823 where: short stacking energy: -150.568 Base-Backbone interact. energy: -0.333 local terms energy: -132.157937 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: 26.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -490.321073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.321073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.111425 (E_RNA) where: Base-Base interactions energy: -363.190 where: short stacking energy: -138.169 Base-Backbone interact. energy: -0.499 local terms energy: -128.423014 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 1.790 (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: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -606.452886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.452886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.888532 (E_RNA) where: Base-Base interactions energy: -441.932 where: short stacking energy: -172.847 Base-Backbone interact. energy: -0.001 local terms energy: -164.955009 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -49.692 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: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -595.476891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.476891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.559072 (E_RNA) where: Base-Base interactions energy: -444.144 where: short stacking energy: -170.862 Base-Backbone interact. energy: 0.695 local terms energy: -152.109872 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -47.528 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: 389 Temperature: 1.000000 Total energy: -600.273884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.273884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.572583 (E_RNA) where: Base-Base interactions energy: -444.217 where: short stacking energy: -176.235 Base-Backbone interact. energy: -0.003 local terms energy: -156.352284 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -588.907297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.907297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.410651 (E_RNA) where: Base-Base interactions energy: -433.654 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.001 local terms energy: -156.776099 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -584.775285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.775285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.033877 (E_RNA) where: Base-Base interactions energy: -422.945 where: short stacking energy: -164.548 Base-Backbone interact. energy: -0.173 local terms energy: -161.915194 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -51.295 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: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -566.120069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.120069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.930480 (E_RNA) where: Base-Base interactions energy: -418.956 where: short stacking energy: -163.957 Base-Backbone interact. energy: -0.014 local terms energy: -148.390817 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -560.894094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.894094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.107749 (E_RNA) where: Base-Base interactions energy: -413.559 where: short stacking energy: -156.629 Base-Backbone interact. energy: -0.400 local terms energy: -147.149301 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -47.479 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: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -559.035061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.035061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.244218 (E_RNA) where: Base-Base interactions energy: -407.238 where: short stacking energy: -157.709 Base-Backbone interact. energy: -0.000 local terms energy: -152.005975 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -492.831299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.831299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.439716 (E_RNA) where: Base-Base interactions energy: -372.930 where: short stacking energy: -153.583 Base-Backbone interact. energy: -0.006 local terms energy: -146.503996 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -44.893 Dist. restrs. and SS energy: 26.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -485.990908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.990908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.453258 (E_RNA) where: Base-Base interactions energy: -372.268 where: short stacking energy: -140.090 Base-Backbone interact. energy: 2.274 local terms energy: -116.459157 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -38.322 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: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -609.118948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.118948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.239027 (E_RNA) where: Base-Base interactions energy: -449.929 where: short stacking energy: -174.026 Base-Backbone interact. energy: -0.001 local terms energy: -159.308643 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -50.216 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: 390 Temperature: 0.950000 Total energy: -597.572275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.572275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.835952 (E_RNA) where: Base-Base interactions energy: -441.106 where: short stacking energy: -173.996 Base-Backbone interact. energy: -0.003 local terms energy: -156.726718 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -50.602 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: 390 Temperature: 1.000000 Total energy: -595.123037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.123037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.367974 (E_RNA) where: Base-Base interactions energy: -433.872 where: short stacking energy: -165.633 Base-Backbone interact. energy: -0.008 local terms energy: -161.487780 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -51.428 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: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -580.191750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.191750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.424126 (E_RNA) where: Base-Base interactions energy: -423.974 where: short stacking energy: -167.071 Base-Backbone interact. energy: -0.043 local terms energy: -157.719677 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -590.726751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.726751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.913289 (E_RNA) where: Base-Base interactions energy: -435.899 where: short stacking energy: -165.910 Base-Backbone interact. energy: -0.025 local terms energy: -157.301353 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.312 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -572.015966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.015966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.166484 (E_RNA) where: Base-Base interactions energy: -425.227 where: short stacking energy: -160.508 Base-Backbone interact. energy: -0.015 local terms energy: -148.381361 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -569.858847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.858847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.140252 (E_RNA) where: Base-Base interactions energy: -413.751 where: short stacking energy: -155.478 Base-Backbone interact. energy: -0.001 local terms energy: -156.388948 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -49.850 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: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -577.585036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.585036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.724802 (E_RNA) where: Base-Base interactions energy: -425.553 where: short stacking energy: -164.635 Base-Backbone interact. energy: -0.000 local terms energy: -152.171294 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -497.633703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.633703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.361739 (E_RNA) where: Base-Base interactions energy: -374.511 where: short stacking energy: -134.964 Base-Backbone interact. energy: 0.546 local terms energy: -124.396870 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -492.966523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.966523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.427799 (E_RNA) where: Base-Base interactions energy: -380.071 where: short stacking energy: -149.196 Base-Backbone interact. energy: -0.015 local terms energy: -139.342068 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 26.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -603.799533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.799533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.946970 (E_RNA) where: Base-Base interactions energy: -448.840 where: short stacking energy: -171.309 Base-Backbone interact. energy: -0.001 local terms energy: -155.105868 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -48.844 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: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -610.305047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.305047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.359181 (E_RNA) where: Base-Base interactions energy: -444.086 where: short stacking energy: -172.745 Base-Backbone interact. energy: -0.001 local terms energy: -166.272399 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -50.960 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: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -598.596295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.596295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.808799 (E_RNA) where: Base-Base interactions energy: -443.420 where: short stacking energy: -171.158 Base-Backbone interact. energy: -0.001 local terms energy: -155.388008 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -51.032 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: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -583.896096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.896096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.124053 (E_RNA) where: Base-Base interactions energy: -434.583 where: short stacking energy: -170.920 Base-Backbone interact. energy: -0.009 local terms energy: -149.793130 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -583.983780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.983780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.343804 (E_RNA) where: Base-Base interactions energy: -423.270 where: short stacking energy: -158.929 Base-Backbone interact. energy: 0.775 local terms energy: -162.091075 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -573.291070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.291070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.421464 (E_RNA) where: Base-Base interactions energy: -414.155 where: short stacking energy: -161.438 Base-Backbone interact. energy: -0.002 local terms energy: -159.264249 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -47.160 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: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -558.222299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.222299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.531755 (E_RNA) where: Base-Base interactions energy: -413.819 where: short stacking energy: -162.813 Base-Backbone interact. energy: -0.177 local terms energy: -144.535937 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -14.474 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -564.245393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.245393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.338271 (E_RNA) where: Base-Base interactions energy: -414.964 where: short stacking energy: -152.120 Base-Backbone interact. energy: -0.003 local terms energy: -149.371818 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -46.626 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: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -499.759244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.759244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.378407 (E_RNA) where: Base-Base interactions energy: -378.303 where: short stacking energy: -131.702 Base-Backbone interact. energy: -0.349 local terms energy: -121.726997 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -35.201 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -479.215052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.215052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.856887 (E_RNA) where: Base-Base interactions energy: -374.827 where: short stacking energy: -141.021 Base-Backbone interact. energy: 1.201 local terms energy: -131.231227 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: 25.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -610.157109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.157109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.195312 (E_RNA) where: Base-Base interactions energy: -442.015 where: short stacking energy: -170.435 Base-Backbone interact. energy: -0.041 local terms energy: -168.139428 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -593.463217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.463217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.864727 (E_RNA) where: Base-Base interactions energy: -435.426 where: short stacking energy: -168.851 Base-Backbone interact. energy: -0.001 local terms energy: -158.438132 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -48.751 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: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -596.203361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.203361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.683529 (E_RNA) where: Base-Base interactions energy: -441.485 where: short stacking energy: -174.183 Base-Backbone interact. energy: -0.012 local terms energy: -155.186223 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -588.697923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.697923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.221614 (E_RNA) where: Base-Base interactions energy: -431.165 where: short stacking energy: -165.162 Base-Backbone interact. energy: -0.004 local terms energy: -158.137843 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -582.173899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.173899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.297086 (E_RNA) where: Base-Base interactions energy: -435.933 where: short stacking energy: -167.103 Base-Backbone interact. energy: -0.002 local terms energy: -146.362447 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -573.600045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.600045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.875101 (E_RNA) where: Base-Base interactions energy: -419.129 where: short stacking energy: -164.133 Base-Backbone interact. energy: -0.041 local terms energy: -154.990503 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -570.451839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.451839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.573980 (E_RNA) where: Base-Base interactions energy: -430.696 where: short stacking energy: -169.289 Base-Backbone interact. energy: -0.002 local terms energy: -139.876636 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -48.063 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: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -546.606703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.606703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.114930 (E_RNA) where: Base-Base interactions energy: -406.409 where: short stacking energy: -155.663 Base-Backbone interact. energy: -0.295 local terms energy: -143.459404 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.048 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -492.825013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.825013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.008418 (E_RNA) where: Base-Base interactions energy: -378.606 where: short stacking energy: -142.624 Base-Backbone interact. energy: -0.221 local terms energy: -143.181593 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -44.152 Dist. restrs. and SS energy: 29.183 (S_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: 392 Temperature: 1.350000 Total energy: -496.702633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.702633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.660500 (E_RNA) where: Base-Base interactions energy: -367.846 where: short stacking energy: -132.109 Base-Backbone interact. energy: -0.250 local terms energy: -129.564955 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -36.673 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: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -604.441177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.441177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.558891 (E_RNA) where: Base-Base interactions energy: -445.837 where: short stacking energy: -174.774 Base-Backbone interact. energy: -0.000 local terms energy: -158.721115 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -609.373666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.373666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.718417 (E_RNA) where: Base-Base interactions energy: -439.785 where: short stacking energy: -171.825 Base-Backbone interact. energy: -0.002 local terms energy: -169.931812 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -51.795 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: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -596.283596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.283596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.951347 (E_RNA) where: Base-Base interactions energy: -438.729 where: short stacking energy: -171.459 Base-Backbone interact. energy: -0.002 local terms energy: -158.220864 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -48.954 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: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -582.035754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.035754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.104242 (E_RNA) where: Base-Base interactions energy: -432.409 where: short stacking energy: -165.885 Base-Backbone interact. energy: -0.001 local terms energy: -149.694465 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -582.918358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.918358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.055089 (E_RNA) where: Base-Base interactions energy: -428.988 where: short stacking energy: -164.919 Base-Backbone interact. energy: -0.019 local terms energy: -154.423621 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -571.605112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.605112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.070489 (E_RNA) where: Base-Base interactions energy: -416.690 where: short stacking energy: -156.565 Base-Backbone interact. energy: -0.214 local terms energy: -155.166465 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -565.354433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.354433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.521819 (E_RNA) where: Base-Base interactions energy: -413.752 where: short stacking energy: -157.002 Base-Backbone interact. energy: -0.002 local terms energy: -151.767818 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -48.185 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: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -542.259273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.259273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.411934 (E_RNA) where: Base-Base interactions energy: -411.383 where: short stacking energy: -157.917 Base-Backbone interact. energy: -0.002 local terms energy: -132.500586 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -485.785784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.785784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.293320 (E_RNA) where: Base-Base interactions energy: -376.037 where: short stacking energy: -146.731 Base-Backbone interact. energy: -0.247 local terms energy: -135.461169 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 25.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -504.461907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.461907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.155185 (E_RNA) where: Base-Base interactions energy: -379.307 where: short stacking energy: -140.073 Base-Backbone interact. energy: -0.078 local terms energy: -125.770237 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -38.687 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: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -603.405406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.405406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.549814 (E_RNA) where: Base-Base interactions energy: -445.005 where: short stacking energy: -171.344 Base-Backbone interact. energy: -0.001 local terms energy: -158.544023 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -51.880 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: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -602.994111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.994111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.172136 (E_RNA) where: Base-Base interactions energy: -433.661 where: short stacking energy: -162.642 Base-Backbone interact. energy: -0.001 local terms energy: -169.510145 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -49.268 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: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -594.160140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.160140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.307499 (E_RNA) where: Base-Base interactions energy: -428.562 where: short stacking energy: -161.604 Base-Backbone interact. energy: -0.017 local terms energy: -165.729305 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -52.011 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -582.719733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.719733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.344038 (E_RNA) where: Base-Base interactions energy: -430.853 where: short stacking energy: -163.350 Base-Backbone interact. energy: -0.001 local terms energy: -152.490481 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -586.713813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.713813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.882125 (E_RNA) where: Base-Base interactions energy: -427.371 where: short stacking energy: -168.554 Base-Backbone interact. energy: -0.042 local terms energy: -159.469085 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -50.388 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: 394 Temperature: 1.150000 Total energy: -578.437669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.437669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.526342 (E_RNA) where: Base-Base interactions energy: -428.521 where: short stacking energy: -160.128 Base-Backbone interact. energy: 0.217 local terms energy: -150.221941 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -572.869596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.869596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.439876 (E_RNA) where: Base-Base interactions energy: -422.920 where: short stacking energy: -159.595 Base-Backbone interact. energy: -0.003 local terms energy: -150.516018 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -48.033 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: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -543.354635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.354635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.091965 (E_RNA) where: Base-Base interactions energy: -406.741 where: short stacking energy: -155.816 Base-Backbone interact. energy: -0.001 local terms energy: -137.349642 where: bonds (distance) C4'-P energy: -13.061 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -45.995 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: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -523.623643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.623643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.117498 (E_RNA) where: Base-Base interactions energy: -396.606 where: short stacking energy: -148.753 Base-Backbone interact. energy: 2.984 local terms energy: -130.495599 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -38.478 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -485.768077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.768077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.634487 (E_RNA) where: Base-Base interactions energy: -375.600 where: short stacking energy: -143.644 Base-Backbone interact. energy: -0.027 local terms energy: -137.007828 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -46.396 Dist. restrs. and SS energy: 26.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -611.972449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.972449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.330598 (E_RNA) where: Base-Base interactions energy: -447.274 where: short stacking energy: -173.688 Base-Backbone interact. energy: -0.001 local terms energy: -165.055114 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -50.540 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: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -600.192920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.192920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.465999 (E_RNA) where: Base-Base interactions energy: -443.328 where: short stacking energy: -171.512 Base-Backbone interact. energy: -0.001 local terms energy: -157.137778 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -589.566331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.566331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.676901 (E_RNA) where: Base-Base interactions energy: -433.633 where: short stacking energy: -167.779 Base-Backbone interact. energy: -0.000 local terms energy: -156.043060 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -50.018 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: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -582.207167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.207167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.505655 (E_RNA) where: Base-Base interactions energy: -434.367 where: short stacking energy: -173.503 Base-Backbone interact. energy: -0.001 local terms energy: -148.137479 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -581.624569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.624569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.695857 (E_RNA) where: Base-Base interactions energy: -436.231 where: short stacking energy: -166.252 Base-Backbone interact. energy: -0.001 local terms energy: -145.463483 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -576.424105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.424105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.083022 (E_RNA) where: Base-Base interactions energy: -418.876 where: short stacking energy: -161.897 Base-Backbone interact. energy: -0.003 local terms energy: -158.204732 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -50.549 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: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -568.066858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.066858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.588315 (E_RNA) where: Base-Base interactions energy: -417.642 where: short stacking energy: -158.496 Base-Backbone interact. energy: 0.595 local terms energy: -153.319484 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.778 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -546.045641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.045641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.788132 (E_RNA) where: Base-Base interactions energy: -410.098 where: short stacking energy: -156.129 Base-Backbone interact. energy: -0.893 local terms energy: -136.094739 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -511.346441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.346441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.784813 (E_RNA) where: Base-Base interactions energy: -379.185 where: short stacking energy: -136.717 Base-Backbone interact. energy: -0.656 local terms energy: -131.944102 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -485.356890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.356890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.915512 (E_RNA) where: Base-Base interactions energy: -384.633 where: short stacking energy: -153.663 Base-Backbone interact. energy: -0.014 local terms energy: -129.539345 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -43.507 Dist. restrs. and SS energy: 28.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -611.600329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.600329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.751534 (E_RNA) where: Base-Base interactions energy: -448.551 where: short stacking energy: -178.767 Base-Backbone interact. energy: -0.002 local terms energy: -163.198878 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -52.572 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -600.558662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.558662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.002608 (E_RNA) where: Base-Base interactions energy: -430.139 where: short stacking energy: -168.140 Base-Backbone interact. energy: -0.080 local terms energy: -170.783666 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -51.789 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: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -580.083179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.083179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.250399 (E_RNA) where: Base-Base interactions energy: -433.826 where: short stacking energy: -164.054 Base-Backbone interact. energy: -0.004 local terms energy: -146.420513 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -580.102551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.102551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.216626 (E_RNA) where: Base-Base interactions energy: -424.502 where: short stacking energy: -163.176 Base-Backbone interact. energy: -0.003 local terms energy: -155.711909 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -579.211227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.211227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.317448 (E_RNA) where: Base-Base interactions energy: -429.102 where: short stacking energy: -164.813 Base-Backbone interact. energy: -0.001 local terms energy: -150.214078 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -581.984426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.984426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.018857 (E_RNA) where: Base-Base interactions energy: -432.628 where: short stacking energy: -167.462 Base-Backbone interact. energy: -0.001 local terms energy: -149.390499 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -574.990641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.990641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.251698 (E_RNA) where: Base-Base interactions energy: -421.158 where: short stacking energy: -163.550 Base-Backbone interact. energy: 0.250 local terms energy: -154.343638 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -542.078164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.078164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.812225 (E_RNA) where: Base-Base interactions energy: -406.800 where: short stacking energy: -156.981 Base-Backbone interact. energy: -0.577 local terms energy: -136.345150 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -486.444152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.444152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.834230 (E_RNA) where: Base-Base interactions energy: -376.804 where: short stacking energy: -140.883 Base-Backbone interact. energy: -0.001 local terms energy: -135.107807 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -42.945 Dist. restrs. and SS energy: 24.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -498.425629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.425629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.322549 (E_RNA) where: Base-Base interactions energy: -380.944 where: short stacking energy: -139.446 Base-Backbone interact. energy: -0.743 local terms energy: -117.635602 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -36.738 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: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -613.911756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.911756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.034072 (E_RNA) where: Base-Base interactions energy: -441.641 where: short stacking energy: -175.305 Base-Backbone interact. energy: -0.001 local terms energy: -172.392973 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -51.351 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: 397 Temperature: 0.950000 Total energy: -604.577247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.577247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.841761 (E_RNA) where: Base-Base interactions energy: -446.326 where: short stacking energy: -177.904 Base-Backbone interact. energy: -0.002 local terms energy: -158.771125 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -585.826787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.826787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.213561 (E_RNA) where: Base-Base interactions energy: -430.475 where: short stacking energy: -163.208 Base-Backbone interact. energy: -0.091 local terms energy: -155.648206 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -49.149 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: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -594.046528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.046528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.267615 (E_RNA) where: Base-Base interactions energy: -440.891 where: short stacking energy: -172.452 Base-Backbone interact. energy: -0.001 local terms energy: -153.375305 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -575.030469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.030469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.395095 (E_RNA) where: Base-Base interactions energy: -429.010 where: short stacking energy: -162.377 Base-Backbone interact. energy: -0.051 local terms energy: -146.334693 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -46.836 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: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -579.483435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.483435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.908044 (E_RNA) where: Base-Base interactions energy: -419.220 where: short stacking energy: -160.624 Base-Backbone interact. energy: -0.005 local terms energy: -160.993993 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -575.026241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.026241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.790480 (E_RNA) where: Base-Base interactions energy: -426.268 where: short stacking energy: -166.035 Base-Backbone interact. energy: -0.413 local terms energy: -149.109678 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -546.623145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.623145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.242794 (E_RNA) where: Base-Base interactions energy: -399.608 where: short stacking energy: -155.456 Base-Backbone interact. energy: -0.003 local terms energy: -149.662833 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -45.650 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.031 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -493.060858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.060858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.288568 (E_RNA) where: Base-Base interactions energy: -385.142 where: short stacking energy: -155.793 Base-Backbone interact. energy: -0.001 local terms energy: -136.270997 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 27.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -484.453371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.453371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.852890 (E_RNA) where: Base-Base interactions energy: -364.809 where: short stacking energy: -127.801 Base-Backbone interact. energy: -2.469 local terms energy: -118.574899 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -33.457 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -608.340394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.340394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.530158 (E_RNA) where: Base-Base interactions energy: -446.291 where: short stacking energy: -173.023 Base-Backbone interact. energy: -0.001 local terms energy: -162.501666 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -602.359601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.359601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.490491 (E_RNA) where: Base-Base interactions energy: -437.584 where: short stacking energy: -174.855 Base-Backbone interact. energy: -0.001 local terms energy: -164.904955 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -592.618230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.618230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.944520 (E_RNA) where: Base-Base interactions energy: -434.053 where: short stacking energy: -163.269 Base-Backbone interact. energy: -0.042 local terms energy: -158.848989 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -51.803 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: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -584.636680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.636680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.725396 (E_RNA) where: Base-Base interactions energy: -433.581 where: short stacking energy: -167.362 Base-Backbone interact. energy: -0.047 local terms energy: -151.097685 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -581.979174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.979174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.705567 (E_RNA) where: Base-Base interactions energy: -431.509 where: short stacking energy: -168.260 Base-Backbone interact. energy: -0.006 local terms energy: -151.189715 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -48.282 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: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -558.197277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.197277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.558510 (E_RNA) where: Base-Base interactions energy: -412.356 where: short stacking energy: -157.493 Base-Backbone interact. energy: -0.021 local terms energy: -146.181678 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -43.712 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -563.133052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.133052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.607140 (E_RNA) where: Base-Base interactions energy: -424.555 where: short stacking energy: -160.610 Base-Backbone interact. energy: -0.006 local terms energy: -139.046059 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -47.505 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: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -564.536235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.536235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.665293 (E_RNA) where: Base-Base interactions energy: -429.000 where: short stacking energy: -162.476 Base-Backbone interact. energy: -0.239 local terms energy: -135.426688 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -50.065 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: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -499.847740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.847740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.747175 (E_RNA) where: Base-Base interactions energy: -378.310 where: short stacking energy: -139.214 Base-Backbone interact. energy: 4.287 local terms energy: -126.724642 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -37.295 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -487.459336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.459336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.555633 (E_RNA) where: Base-Base interactions energy: -379.192 where: short stacking energy: -152.645 Base-Backbone interact. energy: -0.881 local terms energy: -133.482586 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 26.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -607.099229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.099229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.166905 (E_RNA) where: Base-Base interactions energy: -440.877 where: short stacking energy: -171.280 Base-Backbone interact. energy: -0.001 local terms energy: -166.288914 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -606.405655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.405655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.556236 (E_RNA) where: Base-Base interactions energy: -441.549 where: short stacking energy: -169.317 Base-Backbone interact. energy: -0.002 local terms energy: -165.048786 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -52.312 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -591.381845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.381845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.865765 (E_RNA) where: Base-Base interactions energy: -428.813 where: short stacking energy: -166.732 Base-Backbone interact. energy: -0.043 local terms energy: -163.010233 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -577.139485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.139485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.273941 (E_RNA) where: Base-Base interactions energy: -420.006 where: short stacking energy: -156.651 Base-Backbone interact. energy: -0.005 local terms energy: -157.263377 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -586.428526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.428526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.565667 (E_RNA) where: Base-Base interactions energy: -428.979 where: short stacking energy: -167.759 Base-Backbone interact. energy: -0.165 local terms energy: -157.421042 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -579.726966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.726966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.085623 (E_RNA) where: Base-Base interactions energy: -425.561 where: short stacking energy: -167.300 Base-Backbone interact. energy: -0.002 local terms energy: -154.522825 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -22.792 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: 7, replica: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -559.301376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.301376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.535476 (E_RNA) where: Base-Base interactions energy: -419.193 where: short stacking energy: -154.688 Base-Backbone interact. energy: -0.003 local terms energy: -140.339490 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -572.978627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.978627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.164525 (E_RNA) where: Base-Base interactions energy: -418.428 where: short stacking energy: -156.695 Base-Backbone interact. energy: -0.213 local terms energy: -154.523604 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -496.127750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.127750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.582948 (E_RNA) where: Base-Base interactions energy: -377.870 where: short stacking energy: -143.301 Base-Backbone interact. energy: -0.057 local terms energy: -118.656606 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -39.393 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: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -496.089272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.089272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.054633 (E_RNA) where: Base-Base interactions energy: -375.474 where: short stacking energy: -144.504 Base-Backbone interact. energy: -0.032 local terms energy: -148.205001 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 26.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -610.390526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.390526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.433959 (E_RNA) where: Base-Base interactions energy: -442.975 where: short stacking energy: -168.377 Base-Backbone interact. energy: -0.003 local terms energy: -167.455862 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -51.821 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: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -602.646991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.646991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.093665 (E_RNA) where: Base-Base interactions energy: -436.834 where: short stacking energy: -167.291 Base-Backbone interact. energy: -0.003 local terms energy: -166.256664 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -52.255 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -597.838101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.838101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.139305 (E_RNA) where: Base-Base interactions energy: -432.143 where: short stacking energy: -164.754 Base-Backbone interact. energy: -0.003 local terms energy: -165.993536 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -584.385719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.385719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.476935 (E_RNA) where: Base-Base interactions energy: -433.294 where: short stacking energy: -162.591 Base-Backbone interact. energy: -0.005 local terms energy: -151.392889 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -568.710588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.710588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.888159 (E_RNA) where: Base-Base interactions energy: -428.939 where: short stacking energy: -165.011 Base-Backbone interact. energy: -0.001 local terms energy: -141.071867 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -576.024671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.024671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.390762 (E_RNA) where: Base-Base interactions energy: -422.647 where: short stacking energy: -162.134 Base-Backbone interact. energy: -0.000 local terms energy: -153.743585 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -45.012 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -567.083369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.083369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.557705 (E_RNA) where: Base-Base interactions energy: -416.149 where: short stacking energy: -157.130 Base-Backbone interact. energy: -0.021 local terms energy: -151.387071 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -50.326 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: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -555.689100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.689100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.050190 (E_RNA) where: Base-Base interactions energy: -417.395 where: short stacking energy: -158.863 Base-Backbone interact. energy: -0.005 local terms energy: -138.650355 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -49.198 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: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -493.032722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.032722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.299190 (E_RNA) where: Base-Base interactions energy: -372.966 where: short stacking energy: -145.037 Base-Backbone interact. energy: -0.034 local terms energy: -146.298955 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 26.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -488.405886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.405886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.709592 (E_RNA) where: Base-Base interactions energy: -378.020 where: short stacking energy: -138.691 Base-Backbone interact. energy: 4.471 local terms energy: -116.161083 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -14.236 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -42.500 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -610.839416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.839416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.971107 (E_RNA) where: Base-Base interactions energy: -449.527 where: short stacking energy: -176.376 Base-Backbone interact. energy: -0.003 local terms energy: -161.441209 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -594.058391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.058391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.330343 (E_RNA) where: Base-Base interactions energy: -432.622 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.289 local terms energy: -161.419959 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -596.826779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.826779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.151121 (E_RNA) where: Base-Base interactions energy: -443.811 where: short stacking energy: -175.321 Base-Backbone interact. energy: -0.001 local terms energy: -153.339204 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -577.562061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.562061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.763284 (E_RNA) where: Base-Base interactions energy: -434.554 where: short stacking energy: -167.645 Base-Backbone interact. energy: -0.042 local terms energy: -146.543218 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.376 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -574.346192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.346192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.666221 (E_RNA) where: Base-Base interactions energy: -428.465 where: short stacking energy: -167.496 Base-Backbone interact. energy: -0.125 local terms energy: -146.076589 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -48.210 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: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -580.368885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.368885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.722003 (E_RNA) where: Base-Base interactions energy: -421.366 where: short stacking energy: -159.076 Base-Backbone interact. energy: -0.008 local terms energy: -159.347965 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -47.462 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: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -564.602571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.602571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.838922 (E_RNA) where: Base-Base interactions energy: -426.570 where: short stacking energy: -162.159 Base-Backbone interact. energy: -0.001 local terms energy: -138.268052 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -556.527008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.527008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.740736 (E_RNA) where: Base-Base interactions energy: -414.877 where: short stacking energy: -155.677 Base-Backbone interact. energy: -0.005 local terms energy: -141.858838 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -43.688 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -504.064120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.064120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.795357 (E_RNA) where: Base-Base interactions energy: -384.275 where: short stacking energy: -150.208 Base-Backbone interact. energy: -0.001 local terms energy: -145.519071 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 25.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -505.715529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.715529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.323087 (E_RNA) where: Base-Base interactions energy: -369.672 where: short stacking energy: -127.576 Base-Backbone interact. energy: -1.488 local terms energy: -135.163246 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -36.697 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: 1, replica: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -600.975256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.975256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.238881 (E_RNA) where: Base-Base interactions energy: -441.401 where: short stacking energy: -173.337 Base-Backbone interact. energy: -0.004 local terms energy: -159.834062 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -602.713722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.713722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.002287 (E_RNA) where: Base-Base interactions energy: -432.749 where: short stacking energy: -167.664 Base-Backbone interact. energy: -0.001 local terms energy: -170.252262 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -52.004 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: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -588.902258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.902258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.952901 (E_RNA) where: Base-Base interactions energy: -439.101 where: short stacking energy: -171.632 Base-Backbone interact. energy: -0.001 local terms energy: -151.646374 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.796 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -583.333548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.333548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.422996 (E_RNA) where: Base-Base interactions energy: -433.331 where: short stacking energy: -164.373 Base-Backbone interact. energy: 0.779 local terms energy: -151.650561 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -573.818250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.818250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.529306 (E_RNA) where: Base-Base interactions energy: -419.957 where: short stacking energy: -162.247 Base-Backbone interact. energy: -0.014 local terms energy: -154.557558 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -46.620 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: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -574.050809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.050809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.291462 (E_RNA) where: Base-Base interactions energy: -427.604 where: short stacking energy: -161.872 Base-Backbone interact. energy: -0.001 local terms energy: -147.841429 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -556.925779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.925779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.171311 (E_RNA) where: Base-Base interactions energy: -415.350 where: short stacking energy: -159.518 Base-Backbone interact. energy: -0.019 local terms energy: -141.801575 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -47.189 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: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -558.197980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.197980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.385073 (E_RNA) where: Base-Base interactions energy: -411.135 where: short stacking energy: -159.286 Base-Backbone interact. energy: -0.001 local terms energy: -147.248397 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -485.539131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.539131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.695143 (E_RNA) where: Base-Base interactions energy: -378.283 where: short stacking energy: -147.115 Base-Backbone interact. energy: -0.001 local terms energy: -135.411327 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -45.647 Dist. restrs. and SS energy: 28.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -501.236096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.236096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.403079 (E_RNA) where: Base-Base interactions energy: -376.005 where: short stacking energy: -140.911 Base-Backbone interact. energy: 1.897 local terms energy: -128.295523 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -39.041 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: 1, replica: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -602.766262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.766262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.274549 (E_RNA) where: Base-Base interactions energy: -445.381 where: short stacking energy: -173.676 Base-Backbone interact. energy: -0.005 local terms energy: -157.888639 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -51.523 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: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -593.412595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.412595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.700663 (E_RNA) where: Base-Base interactions energy: -440.254 where: short stacking energy: -167.396 Base-Backbone interact. energy: -0.001 local terms energy: -154.562069 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -589.106904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.106904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.338570 (E_RNA) where: Base-Base interactions energy: -429.648 where: short stacking energy: -164.899 Base-Backbone interact. energy: -0.001 local terms energy: -159.690088 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -598.739644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.739644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.989315 (E_RNA) where: Base-Base interactions energy: -447.309 where: short stacking energy: -169.460 Base-Backbone interact. energy: -0.575 local terms energy: -151.105072 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -577.288175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.288175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.492103 (E_RNA) where: Base-Base interactions energy: -420.894 where: short stacking energy: -163.298 Base-Backbone interact. energy: -0.000 local terms energy: -157.824200 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -571.597818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.597818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.912929 (E_RNA) where: Base-Base interactions energy: -418.540 where: short stacking energy: -161.754 Base-Backbone interact. energy: -0.000 local terms energy: -153.372869 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -50.964 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: 403 Temperature: 1.200000 Total energy: -565.449104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.449104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.664374 (E_RNA) where: Base-Base interactions energy: -421.880 where: short stacking energy: -163.841 Base-Backbone interact. energy: -0.286 local terms energy: -143.498708 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -48.387 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: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -564.387257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.387257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.483478 (E_RNA) where: Base-Base interactions energy: -411.824 where: short stacking energy: -153.059 Base-Backbone interact. energy: -0.002 local terms energy: -153.025216 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -503.561290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.561290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.453572 (E_RNA) where: Base-Base interactions energy: -392.017 where: short stacking energy: -160.712 Base-Backbone interact. energy: -0.001 local terms energy: -139.045013 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: 24.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.610 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -498.251772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.251772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.334003 (E_RNA) where: Base-Base interactions energy: -362.734 where: short stacking energy: -137.811 Base-Backbone interact. energy: 0.398 local terms energy: -136.998026 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -604.095019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.095019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.204941 (E_RNA) where: Base-Base interactions energy: -436.942 where: short stacking energy: -164.190 Base-Backbone interact. energy: -0.258 local terms energy: -167.005298 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -592.617401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.617401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.025496 (E_RNA) where: Base-Base interactions energy: -435.350 where: short stacking energy: -163.218 Base-Backbone interact. energy: -0.001 local terms energy: -158.060332 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.408 (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: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -593.262366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.262366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.474618 (E_RNA) where: Base-Base interactions energy: -429.602 where: short stacking energy: -167.269 Base-Backbone interact. energy: -0.009 local terms energy: -163.864137 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -593.536503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.536503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.634979 (E_RNA) where: Base-Base interactions energy: -435.317 where: short stacking energy: -162.205 Base-Backbone interact. energy: -0.001 local terms energy: -158.316980 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -578.688422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.688422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.126158 (E_RNA) where: Base-Base interactions energy: -421.683 where: short stacking energy: -163.761 Base-Backbone interact. energy: -0.001 local terms energy: -157.442262 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -574.855815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.855815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.983409 (E_RNA) where: Base-Base interactions energy: -418.584 where: short stacking energy: -156.632 Base-Backbone interact. energy: -0.000 local terms energy: -156.411930 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -51.705 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -589.742758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.742758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.113135 (E_RNA) where: Base-Base interactions energy: -438.563 where: short stacking energy: -174.601 Base-Backbone interact. energy: -0.006 local terms energy: -151.544044 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -49.589 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: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -568.242958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.242958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.668928 (E_RNA) where: Base-Base interactions energy: -423.765 where: short stacking energy: -165.211 Base-Backbone interact. energy: -0.018 local terms energy: -145.547326 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -496.467713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.467713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.504690 (E_RNA) where: Base-Base interactions energy: -378.921 where: short stacking energy: -147.695 Base-Backbone interact. energy: -0.292 local terms energy: -118.291143 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -485.814258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.814258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.847751 (E_RNA) where: Base-Base interactions energy: -382.534 where: short stacking energy: -146.134 Base-Backbone interact. energy: -0.005 local terms energy: -131.308664 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -43.541 Dist. restrs. and SS energy: 28.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -608.078178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.078178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.240874 (E_RNA) where: Base-Base interactions energy: -441.795 where: short stacking energy: -169.983 Base-Backbone interact. energy: -0.003 local terms energy: -166.443250 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -51.429 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: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -601.935719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.935719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.157857 (E_RNA) where: Base-Base interactions energy: -442.059 where: short stacking energy: -171.080 Base-Backbone interact. energy: -0.006 local terms energy: -160.092356 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -592.320161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.320161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.774613 (E_RNA) where: Base-Base interactions energy: -437.190 where: short stacking energy: -167.492 Base-Backbone interact. energy: -0.003 local terms energy: -155.714821 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -590.579143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.579143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.798460 (E_RNA) where: Base-Base interactions energy: -441.395 where: short stacking energy: -171.273 Base-Backbone interact. energy: -0.004 local terms energy: -149.399850 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -51.239 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: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -584.703583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.703583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.176790 (E_RNA) where: Base-Base interactions energy: -429.327 where: short stacking energy: -164.231 Base-Backbone interact. energy: -0.042 local terms energy: -155.808351 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -581.556837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.556837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.676057 (E_RNA) where: Base-Base interactions energy: -419.761 where: short stacking energy: -162.978 Base-Backbone interact. energy: -0.059 local terms energy: -162.049877 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -571.638876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.638876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.425637 (E_RNA) where: Base-Base interactions energy: -415.619 where: short stacking energy: -160.647 Base-Backbone interact. energy: -0.001 local terms energy: -157.048941 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -548.958352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.958352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.651145 (E_RNA) where: Base-Base interactions energy: -406.708 where: short stacking energy: -159.627 Base-Backbone interact. energy: -0.052 local terms energy: -142.891101 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -46.584 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: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -495.090615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.090615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.471405 (E_RNA) where: Base-Base interactions energy: -366.120 where: short stacking energy: -128.588 Base-Backbone interact. energy: -0.479 local terms energy: -128.873275 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -497.680951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.680951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.596815 (E_RNA) where: Base-Base interactions energy: -391.228 where: short stacking energy: -149.028 Base-Backbone interact. energy: -0.334 local terms energy: -137.034645 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -45.322 Dist. restrs. and SS energy: 30.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -610.606136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.606136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.922577 (E_RNA) where: Base-Base interactions energy: -443.099 where: short stacking energy: -170.763 Base-Backbone interact. energy: -0.014 local terms energy: -167.809447 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -49.650 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: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -603.523534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.523534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.658619 (E_RNA) where: Base-Base interactions energy: -435.401 where: short stacking energy: -168.405 Base-Backbone interact. energy: -0.008 local terms energy: -168.248963 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -601.758955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.758955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.001408 (E_RNA) where: Base-Base interactions energy: -435.847 where: short stacking energy: -170.820 Base-Backbone interact. energy: -0.001 local terms energy: -166.153944 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -595.805637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.805637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.133586 (E_RNA) where: Base-Base interactions energy: -438.878 where: short stacking energy: -168.345 Base-Backbone interact. energy: -0.011 local terms energy: -159.543942 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.299 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -581.854833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.854833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.241361 (E_RNA) where: Base-Base interactions energy: -428.027 where: short stacking energy: -170.302 Base-Backbone interact. energy: -0.001 local terms energy: -154.450652 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -568.162790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.162790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.532669 (E_RNA) where: Base-Base interactions energy: -428.385 where: short stacking energy: -163.254 Base-Backbone interact. energy: -0.006 local terms energy: -140.142183 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -48.352 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: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -566.991773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.991773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.210741 (E_RNA) where: Base-Base interactions energy: -423.196 where: short stacking energy: -162.608 Base-Backbone interact. energy: -0.244 local terms energy: -143.771247 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -45.749 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: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -571.516843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.516843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.010312 (E_RNA) where: Base-Base interactions energy: -414.823 where: short stacking energy: -160.963 Base-Backbone interact. energy: 0.128 local terms energy: -157.315323 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -47.345 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: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -496.066741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.066741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.854746 (E_RNA) where: Base-Base interactions energy: -394.801 where: short stacking energy: -150.156 Base-Backbone interact. energy: 0.116 local terms energy: -128.169350 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -11.332 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 26.788 (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: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -493.134656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.134656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.202772 (E_RNA) where: Base-Base interactions energy: -368.783 where: short stacking energy: -133.821 Base-Backbone interact. energy: -0.539 local terms energy: -124.880711 where: bonds (distance) C4'-P energy: -12.800 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -606.427375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.427375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.781036 (E_RNA) where: Base-Base interactions energy: -443.017 where: short stacking energy: -175.845 Base-Backbone interact. energy: -0.000 local terms energy: -163.764005 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -51.975 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: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -602.131231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.131231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.320668 (E_RNA) where: Base-Base interactions energy: -436.239 where: short stacking energy: -166.947 Base-Backbone interact. energy: -0.001 local terms energy: -166.081028 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -603.064506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.064506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.245925 (E_RNA) where: Base-Base interactions energy: -437.425 where: short stacking energy: -171.638 Base-Backbone interact. energy: 0.302 local terms energy: -166.122210 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -50.177 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: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -592.729577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.729577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.052580 (E_RNA) where: Base-Base interactions energy: -430.072 where: short stacking energy: -165.622 Base-Backbone interact. energy: -0.001 local terms energy: -162.979257 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -50.613 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: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -577.631770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.631770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.292796 (E_RNA) where: Base-Base interactions energy: -428.600 where: short stacking energy: -164.891 Base-Backbone interact. energy: -0.008 local terms energy: -149.685017 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -47.464 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: 6, replica: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -573.440953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.440953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.496680 (E_RNA) where: Base-Base interactions energy: -417.248 where: short stacking energy: -156.988 Base-Backbone interact. energy: -0.001 local terms energy: -156.248060 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -49.542 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: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -567.539129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.539129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.814323 (E_RNA) where: Base-Base interactions energy: -414.433 where: short stacking energy: -160.977 Base-Backbone interact. energy: 0.665 local terms energy: -154.045914 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -49.343 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: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -561.213962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.213962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.377930 (E_RNA) where: Base-Base interactions energy: -417.158 where: short stacking energy: -158.486 Base-Backbone interact. energy: -0.133 local terms energy: -144.086298 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -484.667808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.667808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.977685 (E_RNA) where: Base-Base interactions energy: -387.686 where: short stacking energy: -150.488 Base-Backbone interact. energy: 1.787 local terms energy: -126.079362 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -42.445 Dist. restrs. and SS energy: 27.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -505.912974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.912974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.318703 (E_RNA) where: Base-Base interactions energy: -371.313 where: short stacking energy: -139.431 Base-Backbone interact. energy: 0.952 local terms energy: -135.958049 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -610.647268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.647268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.786410 (E_RNA) where: Base-Base interactions energy: -441.005 where: short stacking energy: -169.199 Base-Backbone interact. energy: -0.002 local terms energy: -169.780145 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -50.150 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: 408 Temperature: 0.950000 Total energy: -606.245712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.245712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.430454 (E_RNA) where: Base-Base interactions energy: -445.823 where: short stacking energy: -176.414 Base-Backbone interact. energy: -0.003 local terms energy: -160.604394 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -52.418 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -598.639114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.639114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.811049 (E_RNA) where: Base-Base interactions energy: -433.467 where: short stacking energy: -169.713 Base-Backbone interact. energy: -0.000 local terms energy: -165.343979 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -590.784027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.784027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.243109 (E_RNA) where: Base-Base interactions energy: -432.525 where: short stacking energy: -169.011 Base-Backbone interact. energy: -0.001 local terms energy: -158.717081 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -49.658 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: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -584.614972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.614972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.979448 (E_RNA) where: Base-Base interactions energy: -423.313 where: short stacking energy: -165.541 Base-Backbone interact. energy: -0.212 local terms energy: -161.454756 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -568.987490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.987490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.219704 (E_RNA) where: Base-Base interactions energy: -416.580 where: short stacking energy: -157.451 Base-Backbone interact. energy: -0.239 local terms energy: -152.401181 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -578.890263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.890263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.016434 (E_RNA) where: Base-Base interactions energy: -430.864 where: short stacking energy: -167.306 Base-Backbone interact. energy: -0.001 local terms energy: -148.151488 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -564.539656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.539656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.967759 (E_RNA) where: Base-Base interactions energy: -418.623 where: short stacking energy: -160.939 Base-Backbone interact. energy: 0.353 local terms energy: -148.077043 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -477.097404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.097404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.724706 (E_RNA) where: Base-Base interactions energy: -374.217 where: short stacking energy: -143.442 Base-Backbone interact. energy: -0.003 local terms energy: -128.852061 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -44.762 Dist. restrs. and SS energy: 25.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -506.152355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.152355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.136633 (E_RNA) where: Base-Base interactions energy: -378.304 where: short stacking energy: -134.666 Base-Backbone interact. energy: 0.444 local terms energy: -131.276624 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -610.101183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.101183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.480102 (E_RNA) where: Base-Base interactions energy: -438.383 where: short stacking energy: -174.132 Base-Backbone interact. energy: -0.041 local terms energy: -172.055737 where: bonds (distance) C4'-P energy: -34.386 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -50.914 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: 409 Temperature: 0.950000 Total energy: -608.409736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.409736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.803263 (E_RNA) where: Base-Base interactions energy: -446.669 where: short stacking energy: -171.345 Base-Backbone interact. energy: -0.001 local terms energy: -162.134141 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -601.716642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.716642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.893934 (E_RNA) where: Base-Base interactions energy: -444.207 where: short stacking energy: -173.043 Base-Backbone interact. energy: -0.001 local terms energy: -157.685675 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -48.798 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: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -582.814418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.814418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.095014 (E_RNA) where: Base-Base interactions energy: -433.564 where: short stacking energy: -169.725 Base-Backbone interact. energy: -0.002 local terms energy: -149.529796 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -49.228 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: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -571.372957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.372957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.701099 (E_RNA) where: Base-Base interactions energy: -426.979 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.001 local terms energy: -144.721431 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -45.673 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: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -566.733961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.733961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.827605 (E_RNA) where: Base-Base interactions energy: -425.298 where: short stacking energy: -162.426 Base-Backbone interact. energy: -0.291 local terms energy: -141.864918 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -560.933989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.933989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.312227 (E_RNA) where: Base-Base interactions energy: -420.695 where: short stacking energy: -161.899 Base-Backbone interact. energy: -0.284 local terms energy: -140.332446 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -50.062 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: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -567.929235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.929235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.102583 (E_RNA) where: Base-Base interactions energy: -417.332 where: short stacking energy: -157.202 Base-Backbone interact. energy: -0.013 local terms energy: -151.102419 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -482.068828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.068828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.880883 (E_RNA) where: Base-Base interactions energy: -383.682 where: short stacking energy: -143.326 Base-Backbone interact. energy: -0.027 local terms energy: -127.769204 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -45.341 Dist. restrs. and SS energy: 28.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -499.758620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.758620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.512331 (E_RNA) where: Base-Base interactions energy: -369.356 where: short stacking energy: -138.362 Base-Backbone interact. energy: -0.994 local terms energy: -133.162474 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 3.754 (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: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -608.720240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.720240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.930449 (E_RNA) where: Base-Base interactions energy: -438.872 where: short stacking energy: -172.543 Base-Backbone interact. energy: -0.000 local terms energy: -170.058441 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -52.419 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -603.746682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.746682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.017777 (E_RNA) where: Base-Base interactions energy: -436.001 where: short stacking energy: -171.454 Base-Backbone interact. energy: -0.042 local terms energy: -167.974768 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -52.351 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -590.551238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.551238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.715719 (E_RNA) where: Base-Base interactions energy: -436.393 where: short stacking energy: -168.976 Base-Backbone interact. energy: -0.042 local terms energy: -154.286823 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -589.992389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.992389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.370548 (E_RNA) where: Base-Base interactions energy: -430.094 where: short stacking energy: -169.899 Base-Backbone interact. energy: 0.220 local terms energy: -160.496475 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -48.449 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: 410 Temperature: 1.100000 Total energy: -579.908574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.908574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.719088 (E_RNA) where: Base-Base interactions energy: -426.852 where: short stacking energy: -164.852 Base-Backbone interact. energy: -0.052 local terms energy: -155.350307 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -577.236885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.236885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.692337 (E_RNA) where: Base-Base interactions energy: -423.114 where: short stacking energy: -167.320 Base-Backbone interact. energy: -0.002 local terms energy: -154.687095 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -45.323 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -575.502847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.502847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.697748 (E_RNA) where: Base-Base interactions energy: -430.243 where: short stacking energy: -166.781 Base-Backbone interact. energy: -0.009 local terms energy: -147.749073 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.303 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -548.192812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.192812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.570400 (E_RNA) where: Base-Base interactions energy: -422.750 where: short stacking energy: -161.058 Base-Backbone interact. energy: -0.009 local terms energy: -125.812107 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -47.846 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: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -493.792201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.792201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.969740 (E_RNA) where: Base-Base interactions energy: -383.413 where: short stacking energy: -139.007 Base-Backbone interact. energy: 3.554 local terms energy: -116.110265 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -472.222881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.222881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.898516 (E_RNA) where: Base-Base interactions energy: -380.042 where: short stacking energy: -141.978 Base-Backbone interact. energy: 3.292 local terms energy: -122.180516 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -10.095 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -44.678 Dist. restrs. and SS energy: 26.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -610.879603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.879603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.084314 (E_RNA) where: Base-Base interactions energy: -442.868 where: short stacking energy: -175.763 Base-Backbone interact. energy: -0.001 local terms energy: -168.214742 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -591.194160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.194160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.583491 (E_RNA) where: Base-Base interactions energy: -429.285 where: short stacking energy: -164.751 Base-Backbone interact. energy: -0.002 local terms energy: -162.296049 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -598.831308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.831308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.958774 (E_RNA) where: Base-Base interactions energy: -440.493 where: short stacking energy: -167.241 Base-Backbone interact. energy: -0.008 local terms energy: -158.458141 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -596.601272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.601272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.911055 (E_RNA) where: Base-Base interactions energy: -438.560 where: short stacking energy: -171.370 Base-Backbone interact. energy: -0.122 local terms energy: -158.228504 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -571.600248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.600248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.310511 (E_RNA) where: Base-Base interactions energy: -416.847 where: short stacking energy: -164.578 Base-Backbone interact. energy: -0.005 local terms energy: -155.458393 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -583.107133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.107133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.571367 (E_RNA) where: Base-Base interactions energy: -422.060 where: short stacking energy: -167.454 Base-Backbone interact. energy: -0.000 local terms energy: -163.069521 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -566.608516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.608516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.300110 (E_RNA) where: Base-Base interactions energy: -411.755 where: short stacking energy: -162.431 Base-Backbone interact. energy: -0.001 local terms energy: -156.370879 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -555.350437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.350437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.986932 (E_RNA) where: Base-Base interactions energy: -411.317 where: short stacking energy: -156.844 Base-Backbone interact. energy: -0.070 local terms energy: -144.600224 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -49.106 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: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -496.921256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.921256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.392825 (E_RNA) where: Base-Base interactions energy: -376.876 where: short stacking energy: -139.184 Base-Backbone interact. energy: -1.359 local terms energy: -122.157952 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -35.602 Dist. restrs. and SS energy: 3.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -485.944079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.944079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.734874 (E_RNA) where: Base-Base interactions energy: -378.902 where: short stacking energy: -146.790 Base-Backbone interact. energy: -0.014 local terms energy: -133.818965 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 26.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -611.830321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.830321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.052167 (E_RNA) where: Base-Base interactions energy: -440.890 where: short stacking energy: -173.301 Base-Backbone interact. energy: -0.001 local terms energy: -171.161111 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -52.549 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: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -600.746445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.746445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.920184 (E_RNA) where: Base-Base interactions energy: -444.047 where: short stacking energy: -173.405 Base-Backbone interact. energy: -0.005 local terms energy: -156.867782 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -48.058 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: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -593.832065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.832065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.945792 (E_RNA) where: Base-Base interactions energy: -436.281 where: short stacking energy: -164.367 Base-Backbone interact. energy: -0.004 local terms energy: -157.660941 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -49.930 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: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -596.551663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.551663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.777942 (E_RNA) where: Base-Base interactions energy: -436.075 where: short stacking energy: -167.706 Base-Backbone interact. energy: -0.000 local terms energy: -160.702679 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -52.548 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: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -581.744522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.744522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.907180 (E_RNA) where: Base-Base interactions energy: -430.975 where: short stacking energy: -162.799 Base-Backbone interact. energy: -0.004 local terms energy: -151.154796 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -580.510469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.510469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.781541 (E_RNA) where: Base-Base interactions energy: -428.887 where: short stacking energy: -170.626 Base-Backbone interact. energy: -0.013 local terms energy: -151.881905 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -557.541623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.541623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.683378 (E_RNA) where: Base-Base interactions energy: -423.256 where: short stacking energy: -158.493 Base-Backbone interact. energy: 1.586 local terms energy: -136.013978 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -47.910 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: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -557.471803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.471803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.996323 (E_RNA) where: Base-Base interactions energy: -406.827 where: short stacking energy: -156.395 Base-Backbone interact. energy: -0.020 local terms energy: -151.469071 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -497.830799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.830799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.170958 (E_RNA) where: Base-Base interactions energy: -382.451 where: short stacking energy: -133.366 Base-Backbone interact. energy: 0.791 local terms energy: -116.510904 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -498.016376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.016376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.595501 (E_RNA) where: Base-Base interactions energy: -385.900 where: short stacking energy: -147.552 Base-Backbone interact. energy: -0.003 local terms energy: -137.574422 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 24.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -608.427988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.427988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.608514 (E_RNA) where: Base-Base interactions energy: -441.654 where: short stacking energy: -171.650 Base-Backbone interact. energy: -0.001 local terms energy: -166.954124 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -600.762555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.762555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.807259 (E_RNA) where: Base-Base interactions energy: -441.579 where: short stacking energy: -173.116 Base-Backbone interact. energy: -0.240 local terms energy: -158.988136 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -48.467 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: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -589.143246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.143246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.191359 (E_RNA) where: Base-Base interactions energy: -428.802 where: short stacking energy: -162.630 Base-Backbone interact. energy: -0.004 local terms energy: -160.385131 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -48.172 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: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -586.425859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.425859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.869526 (E_RNA) where: Base-Base interactions energy: -432.882 where: short stacking energy: -170.826 Base-Backbone interact. energy: 0.470 local terms energy: -154.459549 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -583.647181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.647181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.890396 (E_RNA) where: Base-Base interactions energy: -433.282 where: short stacking energy: -167.033 Base-Backbone interact. energy: -0.001 local terms energy: -150.606825 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -51.736 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: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -576.574339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.574339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.927465 (E_RNA) where: Base-Base interactions energy: -427.903 where: short stacking energy: -164.587 Base-Backbone interact. energy: -0.005 local terms energy: -149.018822 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -46.692 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: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -539.002751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.002751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.169670 (E_RNA) where: Base-Base interactions energy: -407.863 where: short stacking energy: -155.260 Base-Backbone interact. energy: -0.580 local terms energy: -130.726544 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -43.932 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: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -562.320633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.320633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.975659 (E_RNA) where: Base-Base interactions energy: -418.862 where: short stacking energy: -163.409 Base-Backbone interact. energy: -0.001 local terms energy: -144.646730 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -504.833229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.833229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.162385 (E_RNA) where: Base-Base interactions energy: -378.270 where: short stacking energy: -132.798 Base-Backbone interact. energy: 1.005 local terms energy: -127.897568 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -36.758 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -485.261213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.261213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.920017 (E_RNA) where: Base-Base interactions energy: -368.321 where: short stacking energy: -145.226 Base-Backbone interact. energy: 0.420 local terms energy: -146.945202 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -45.726 Dist. restrs. and SS energy: 26.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.925 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -604.445661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.445661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.813086 (E_RNA) where: Base-Base interactions energy: -444.315 where: short stacking energy: -171.272 Base-Backbone interact. energy: -0.001 local terms energy: -160.497540 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -610.017667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.017667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.062821 (E_RNA) where: Base-Base interactions energy: -446.843 where: short stacking energy: -170.713 Base-Backbone interact. energy: -0.000 local terms energy: -163.219727 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -592.532418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.532418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.869581 (E_RNA) where: Base-Base interactions energy: -427.793 where: short stacking energy: -166.393 Base-Backbone interact. energy: -0.133 local terms energy: -165.457214 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -585.559495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.559495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.910867 (E_RNA) where: Base-Base interactions energy: -432.801 where: short stacking energy: -170.481 Base-Backbone interact. energy: -0.004 local terms energy: -153.143782 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -586.661820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.661820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.164727 (E_RNA) where: Base-Base interactions energy: -430.896 where: short stacking energy: -165.389 Base-Backbone interact. energy: -0.239 local terms energy: -156.030122 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -573.849068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.849068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.483436 (E_RNA) where: Base-Base interactions energy: -418.607 where: short stacking energy: -161.239 Base-Backbone interact. energy: -0.301 local terms energy: -155.575594 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -574.147146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.147146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.600861 (E_RNA) where: Base-Base interactions energy: -433.314 where: short stacking energy: -170.337 Base-Backbone interact. energy: -0.001 local terms energy: -142.807927 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -546.020554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.020554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.118811 (E_RNA) where: Base-Base interactions energy: -410.692 where: short stacking energy: -154.900 Base-Backbone interact. energy: -0.019 local terms energy: -135.931670 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -511.138511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.138511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.240930 (E_RNA) where: Base-Base interactions energy: -386.499 where: short stacking energy: -157.774 Base-Backbone interact. energy: -0.005 local terms energy: -151.737071 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 27.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -503.633684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.633684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.794644 (E_RNA) where: Base-Base interactions energy: -367.877 where: short stacking energy: -135.884 Base-Backbone interact. energy: 0.879 local terms energy: -137.797392 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -44.065 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -602.481123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.481123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.612787 (E_RNA) where: Base-Base interactions energy: -441.453 where: short stacking energy: -169.541 Base-Backbone interact. energy: -0.001 local terms energy: -161.159172 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -611.002030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.002030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.410113 (E_RNA) where: Base-Base interactions energy: -442.562 where: short stacking energy: -172.036 Base-Backbone interact. energy: -0.122 local terms energy: -169.378181 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -591.786594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.786594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.383767 (E_RNA) where: Base-Base interactions energy: -423.585 where: short stacking energy: -161.532 Base-Backbone interact. energy: -0.334 local terms energy: -168.465258 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -49.209 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: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -587.960669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.960669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.302999 (E_RNA) where: Base-Base interactions energy: -429.397 where: short stacking energy: -163.767 Base-Backbone interact. energy: -0.000 local terms energy: -158.905746 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -579.113340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.113340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.237046 (E_RNA) where: Base-Base interactions energy: -427.421 where: short stacking energy: -159.834 Base-Backbone interact. energy: -0.001 local terms energy: -151.815419 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -577.215541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.215541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.507976 (E_RNA) where: Base-Base interactions energy: -429.475 where: short stacking energy: -167.276 Base-Backbone interact. energy: -0.004 local terms energy: -148.028980 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -47.479 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: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -566.971069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.971069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.334725 (E_RNA) where: Base-Base interactions energy: -413.070 where: short stacking energy: -149.335 Base-Backbone interact. energy: -0.006 local terms energy: -154.259484 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -557.654490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.654490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.737919 (E_RNA) where: Base-Base interactions energy: -413.420 where: short stacking energy: -161.110 Base-Backbone interact. energy: 0.816 local terms energy: -146.133887 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -518.509058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.509058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.494110 (E_RNA) where: Base-Base interactions energy: -396.508 where: short stacking energy: -157.525 Base-Backbone interact. energy: 1.228 local terms energy: -151.237436 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -52.505 Dist. restrs. and SS energy: 26.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -479.716966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.716966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.426979 (E_RNA) where: Base-Base interactions energy: -352.296 where: short stacking energy: -132.859 Base-Backbone interact. energy: 0.765 local terms energy: -130.896702 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -43.554 Dist. restrs. and SS energy: 2.710 (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: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -609.905267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.905267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.057077 (E_RNA) where: Base-Base interactions energy: -448.209 where: short stacking energy: -173.223 Base-Backbone interact. energy: -0.001 local terms energy: -161.847316 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -50.497 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: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -603.756062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.756062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.043247 (E_RNA) where: Base-Base interactions energy: -437.748 where: short stacking energy: -167.241 Base-Backbone interact. energy: -0.001 local terms energy: -167.594521 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -593.580702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.580702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.710938 (E_RNA) where: Base-Base interactions energy: -437.552 where: short stacking energy: -169.605 Base-Backbone interact. energy: -0.000 local terms energy: -156.159114 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -584.620073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.620073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.125352 (E_RNA) where: Base-Base interactions energy: -429.234 where: short stacking energy: -168.759 Base-Backbone interact. energy: -0.003 local terms energy: -155.888945 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -49.191 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: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -589.154034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.154034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.313118 (E_RNA) where: Base-Base interactions energy: -434.127 where: short stacking energy: -168.209 Base-Backbone interact. energy: -0.001 local terms energy: -155.184835 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -566.930961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.930961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.237400 (E_RNA) where: Base-Base interactions energy: -422.232 where: short stacking energy: -162.409 Base-Backbone interact. energy: -0.241 local terms energy: -144.764131 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -46.600 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: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -571.505200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.505200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.104263 (E_RNA) where: Base-Base interactions energy: -422.264 where: short stacking energy: -162.338 Base-Backbone interact. energy: -0.011 local terms energy: -149.829167 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -550.280099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.280099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.534934 (E_RNA) where: Base-Base interactions energy: -413.264 where: short stacking energy: -158.211 Base-Backbone interact. energy: -0.006 local terms energy: -137.265430 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -492.037982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.037982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.994762 (E_RNA) where: Base-Base interactions energy: -374.619 where: short stacking energy: -140.242 Base-Backbone interact. energy: 0.041 local terms energy: -118.416677 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -478.051117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.051117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.048566 (E_RNA) where: Base-Base interactions energy: -373.798 where: short stacking energy: -145.704 Base-Backbone interact. energy: -0.005 local terms energy: -131.960051 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 26.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -605.542532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.542532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.780366 (E_RNA) where: Base-Base interactions energy: -442.359 where: short stacking energy: -175.235 Base-Backbone interact. energy: -0.007 local terms energy: -163.414393 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -52.600 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -596.229482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.229482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.483922 (E_RNA) where: Base-Base interactions energy: -438.582 where: short stacking energy: -170.137 Base-Backbone interact. energy: -0.000 local terms energy: -157.901509 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -49.817 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: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -602.259065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.259065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.656473 (E_RNA) where: Base-Base interactions energy: -436.358 where: short stacking energy: -167.110 Base-Backbone interact. energy: -0.011 local terms energy: -166.939495 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -590.738346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.738346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.997825 (E_RNA) where: Base-Base interactions energy: -437.109 where: short stacking energy: -161.374 Base-Backbone interact. energy: -0.001 local terms energy: -154.478548 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -580.123128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.123128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.417358 (E_RNA) where: Base-Base interactions energy: -426.949 where: short stacking energy: -162.965 Base-Backbone interact. energy: -0.298 local terms energy: -153.170687 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -48.118 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: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -566.620534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.620534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.801995 (E_RNA) where: Base-Base interactions energy: -416.086 where: short stacking energy: -159.783 Base-Backbone interact. energy: -0.006 local terms energy: -151.040426 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -563.528381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.528381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.030512 (E_RNA) where: Base-Base interactions energy: -425.581 where: short stacking energy: -161.255 Base-Backbone interact. energy: -0.004 local terms energy: -138.543588 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -547.580809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.580809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.115641 (E_RNA) where: Base-Base interactions energy: -418.524 where: short stacking energy: -161.516 Base-Backbone interact. energy: -0.017 local terms energy: -129.574699 where: bonds (distance) C4'-P energy: -11.172 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -507.239570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.239570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.781739 (E_RNA) where: Base-Base interactions energy: -382.594 where: short stacking energy: -137.243 Base-Backbone interact. energy: 1.298 local terms energy: -127.485717 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -479.216226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.216226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.682797 (E_RNA) where: Base-Base interactions energy: -361.690 where: short stacking energy: -139.897 Base-Backbone interact. energy: -0.033 local terms energy: -142.694064 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: 24.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -610.760933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.760933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.798623 (E_RNA) where: Base-Base interactions energy: -451.380 where: short stacking energy: -174.219 Base-Backbone interact. energy: -0.005 local terms energy: -159.413333 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -603.025788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.025788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.324664 (E_RNA) where: Base-Base interactions energy: -432.638 where: short stacking energy: -166.714 Base-Backbone interact. energy: -0.001 local terms energy: -170.685730 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -52.204 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -597.832717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.832717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.003012 (E_RNA) where: Base-Base interactions energy: -428.566 where: short stacking energy: -166.411 Base-Backbone interact. energy: -0.000 local terms energy: -169.437163 where: bonds (distance) C4'-P energy: -33.450 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -47.202 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: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -589.682344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.682344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.933985 (E_RNA) where: Base-Base interactions energy: -435.955 where: short stacking energy: -171.405 Base-Backbone interact. energy: -0.000 local terms energy: -154.966009 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -587.189643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.189643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.521048 (E_RNA) where: Base-Base interactions energy: -436.343 where: short stacking energy: -173.642 Base-Backbone interact. energy: -0.001 local terms energy: -151.176400 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -48.095 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: 6, replica: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -566.908593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.908593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.986072 (E_RNA) where: Base-Base interactions energy: -418.697 where: short stacking energy: -158.846 Base-Backbone interact. energy: -0.003 local terms energy: -148.286052 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -567.912835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.912835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.005142 (E_RNA) where: Base-Base interactions energy: -413.829 where: short stacking energy: -157.939 Base-Backbone interact. energy: -0.122 local terms energy: -155.511731 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -566.189319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.189319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.646802 (E_RNA) where: Base-Base interactions energy: -423.886 where: short stacking energy: -163.730 Base-Backbone interact. energy: -0.017 local terms energy: -142.743598 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -49.137 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: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -485.716415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.716415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.445123 (E_RNA) where: Base-Base interactions energy: -366.517 where: short stacking energy: -140.366 Base-Backbone interact. energy: -0.022 local terms energy: -145.906336 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -44.511 Dist. restrs. and SS energy: 26.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -477.809827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.809827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.669874 (E_RNA) where: Base-Base interactions energy: -366.958 where: short stacking energy: -141.989 Base-Backbone interact. energy: 3.342 local terms energy: -115.053455 where: bonds (distance) C4'-P energy: -10.025 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -617.791753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.791753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.953502 (E_RNA) where: Base-Base interactions energy: -452.677 where: short stacking energy: -175.929 Base-Backbone interact. energy: -0.005 local terms energy: -165.412400 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -605.802261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.802261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.824552 (E_RNA) where: Base-Base interactions energy: -445.722 where: short stacking energy: -176.523 Base-Backbone interact. energy: -0.001 local terms energy: -160.101506 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -599.065253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.065253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.204913 (E_RNA) where: Base-Base interactions energy: -437.094 where: short stacking energy: -164.499 Base-Backbone interact. energy: -0.006 local terms energy: -162.105475 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -593.037932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.037932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.176536 (E_RNA) where: Base-Base interactions energy: -432.438 where: short stacking energy: -165.796 Base-Backbone interact. energy: -0.022 local terms energy: -162.956351 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.241 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -577.698869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.698869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.980236 (E_RNA) where: Base-Base interactions energy: -418.085 where: short stacking energy: -159.422 Base-Backbone interact. energy: -0.000 local terms energy: -159.894797 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -47.895 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: 419 Temperature: 1.150000 Total energy: -578.160820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.160820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.503482 (E_RNA) where: Base-Base interactions energy: -427.767 where: short stacking energy: -170.088 Base-Backbone interact. energy: -0.004 local terms energy: -150.732748 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -49.851 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: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -560.404179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.404179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.614760 (E_RNA) where: Base-Base interactions energy: -422.433 where: short stacking energy: -160.043 Base-Backbone interact. energy: -0.290 local terms energy: -137.891257 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -567.402693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.402693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.534934 (E_RNA) where: Base-Base interactions energy: -422.574 where: short stacking energy: -159.196 Base-Backbone interact. energy: -0.003 local terms energy: -145.509139 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -500.738661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.738661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.104346 (E_RNA) where: Base-Base interactions energy: -397.002 where: short stacking energy: -154.561 Base-Backbone interact. energy: 4.486 local terms energy: -135.958398 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 27.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -488.962698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.962698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.823646 (E_RNA) where: Base-Base interactions energy: -358.400 where: short stacking energy: -134.893 Base-Backbone interact. energy: -1.904 local terms energy: -129.519423 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -34.556 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -614.104304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.104304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.299699 (E_RNA) where: Base-Base interactions energy: -445.306 where: short stacking energy: -176.205 Base-Backbone interact. energy: -0.001 local terms energy: -170.126360 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -606.800435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.800435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.272397 (E_RNA) where: Base-Base interactions energy: -438.924 where: short stacking energy: -169.364 Base-Backbone interact. energy: -0.042 local terms energy: -168.307122 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -50.162 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: 3, replica: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -595.892988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.892988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.382747 (E_RNA) where: Base-Base interactions energy: -434.378 where: short stacking energy: -166.590 Base-Backbone interact. energy: -0.002 local terms energy: -163.137958 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -595.981628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.981628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.333364 (E_RNA) where: Base-Base interactions energy: -427.562 where: short stacking energy: -166.644 Base-Backbone interact. energy: -0.001 local terms energy: -168.770863 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -591.494129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.494129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.794454 (E_RNA) where: Base-Base interactions energy: -429.788 where: short stacking energy: -169.542 Base-Backbone interact. energy: -0.413 local terms energy: -161.593288 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -52.175 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: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -577.997162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.997162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.322913 (E_RNA) where: Base-Base interactions energy: -425.840 where: short stacking energy: -161.427 Base-Backbone interact. energy: -0.002 local terms energy: -152.481338 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -567.400590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.400590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.759472 (E_RNA) where: Base-Base interactions energy: -428.614 where: short stacking energy: -163.608 Base-Backbone interact. energy: -0.002 local terms energy: -139.143660 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -48.934 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: 420 Temperature: 1.250000 Total energy: -564.190403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.190403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.803775 (E_RNA) where: Base-Base interactions energy: -409.323 where: short stacking energy: -152.800 Base-Backbone interact. energy: -0.122 local terms energy: -155.358756 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -493.470734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.470734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.814498 (E_RNA) where: Base-Base interactions energy: -385.727 where: short stacking energy: -151.180 Base-Backbone interact. energy: -0.598 local terms energy: -134.526401 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 26.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -475.384866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.384866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.007717 (E_RNA) where: Base-Base interactions energy: -339.552 where: short stacking energy: -122.081 Base-Backbone interact. energy: -0.148 local terms energy: -140.306943 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 4.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -603.723532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.723532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.889375 (E_RNA) where: Base-Base interactions energy: -443.968 where: short stacking energy: -173.092 Base-Backbone interact. energy: -0.201 local terms energy: -159.720099 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -48.361 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: 421 Temperature: 0.950000 Total energy: -608.031631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.031631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.248386 (E_RNA) where: Base-Base interactions energy: -446.165 where: short stacking energy: -173.894 Base-Backbone interact. energy: -0.000 local terms energy: -162.083192 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -49.712 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: 421 Temperature: 1.000000 Total energy: -601.358021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.358021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.540937 (E_RNA) where: Base-Base interactions energy: -443.379 where: short stacking energy: -173.542 Base-Backbone interact. energy: -0.003 local terms energy: -161.953605 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.795 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -586.009004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.009004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.190217 (E_RNA) where: Base-Base interactions energy: -431.281 where: short stacking energy: -165.879 Base-Backbone interact. energy: -0.242 local terms energy: -154.667468 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -49.567 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: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -585.162505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.162505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.395139 (E_RNA) where: Base-Base interactions energy: -422.061 where: short stacking energy: -163.157 Base-Backbone interact. energy: -0.001 local terms energy: -163.333620 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -571.132514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.132514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.435703 (E_RNA) where: Base-Base interactions energy: -430.258 where: short stacking energy: -159.781 Base-Backbone interact. energy: -0.165 local terms energy: -141.147052 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -569.670481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.670481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.961108 (E_RNA) where: Base-Base interactions energy: -421.435 where: short stacking energy: -159.545 Base-Backbone interact. energy: -0.015 local terms energy: -148.511061 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -564.888380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.888380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.369628 (E_RNA) where: Base-Base interactions energy: -422.292 where: short stacking energy: -165.504 Base-Backbone interact. energy: -0.609 local terms energy: -142.468550 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -49.081 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: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -502.994683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.994683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.576824 (E_RNA) where: Base-Base interactions energy: -386.000 where: short stacking energy: -155.655 Base-Backbone interact. energy: -0.001 local terms energy: -144.364327 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 26.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -474.467624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.467624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.074119 (E_RNA) where: Base-Base interactions energy: -364.983 where: short stacking energy: -135.174 Base-Backbone interact. energy: -0.863 local terms energy: -112.228012 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -12.860 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 3.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -606.978838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.978838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.131189 (E_RNA) where: Base-Base interactions energy: -445.019 where: short stacking energy: -171.972 Base-Backbone interact. energy: -0.008 local terms energy: -162.357932 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -607.335950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.335950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.621416 (E_RNA) where: Base-Base interactions energy: -444.188 where: short stacking energy: -172.681 Base-Backbone interact. energy: -0.000 local terms energy: -163.433134 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -52.554 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -594.968676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.968676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.538007 (E_RNA) where: Base-Base interactions energy: -436.652 where: short stacking energy: -172.193 Base-Backbone interact. energy: -0.015 local terms energy: -160.274164 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -585.061768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.061768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.221797 (E_RNA) where: Base-Base interactions energy: -425.462 where: short stacking energy: -161.245 Base-Backbone interact. energy: -0.013 local terms energy: -159.747133 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -49.336 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: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -584.998375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.998375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.174958 (E_RNA) where: Base-Base interactions energy: -423.981 where: short stacking energy: -163.973 Base-Backbone interact. energy: -0.289 local terms energy: -161.905103 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -573.823596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.823596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.072465 (E_RNA) where: Base-Base interactions energy: -424.112 where: short stacking energy: -167.508 Base-Backbone interact. energy: -0.041 local terms energy: -149.918868 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -46.559 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -570.448593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.448593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.667541 (E_RNA) where: Base-Base interactions energy: -427.774 where: short stacking energy: -161.760 Base-Backbone interact. energy: -0.188 local terms energy: -142.705957 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -556.588629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.588629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.799415 (E_RNA) where: Base-Base interactions energy: -414.548 where: short stacking energy: -156.220 Base-Backbone interact. energy: -0.005 local terms energy: -142.247015 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -46.345 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -482.253150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.253150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.549028 (E_RNA) where: Base-Base interactions energy: -376.221 where: short stacking energy: -146.076 Base-Backbone interact. energy: -0.004 local terms energy: -134.015839 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -45.758 Dist. restrs. and SS energy: 25.296 (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: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -471.718829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.718829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.743796 (E_RNA) where: Base-Base interactions energy: -367.127 where: short stacking energy: -131.582 Base-Backbone interact. energy: 1.590 local terms energy: -107.206134 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -31.440 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -607.846064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.846064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.116137 (E_RNA) where: Base-Base interactions energy: -446.672 where: short stacking energy: -171.522 Base-Backbone interact. energy: -0.008 local terms energy: -161.436832 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -50.483 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: 423 Temperature: 0.950000 Total energy: -603.115728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.115728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.285940 (E_RNA) where: Base-Base interactions energy: -438.285 where: short stacking energy: -168.271 Base-Backbone interact. energy: -0.000 local terms energy: -166.054260 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -52.458 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -599.465138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.465138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.778979 (E_RNA) where: Base-Base interactions energy: -439.516 where: short stacking energy: -171.932 Base-Backbone interact. energy: -0.001 local terms energy: -160.262676 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -594.011962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.011962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.279688 (E_RNA) where: Base-Base interactions energy: -430.195 where: short stacking energy: -163.733 Base-Backbone interact. energy: -0.001 local terms energy: -164.084044 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -51.094 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: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -567.966006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.966006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.470916 (E_RNA) where: Base-Base interactions energy: -425.929 where: short stacking energy: -158.345 Base-Backbone interact. energy: -0.002 local terms energy: -144.215451 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.676 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -567.822623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.822623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.137121 (E_RNA) where: Base-Base interactions energy: -422.790 where: short stacking energy: -158.174 Base-Backbone interact. energy: -0.003 local terms energy: -145.343842 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -581.104764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.104764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.527865 (E_RNA) where: Base-Base interactions energy: -427.948 where: short stacking energy: -163.219 Base-Backbone interact. energy: -0.001 local terms energy: -153.578761 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -48.760 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: 423 Temperature: 1.250000 Total energy: -554.542888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.542888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.336587 (E_RNA) where: Base-Base interactions energy: -411.583 where: short stacking energy: -161.008 Base-Backbone interact. energy: -0.065 local terms energy: -143.688560 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -478.380879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.380879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.771138 (E_RNA) where: Base-Base interactions energy: -375.737 where: short stacking energy: -145.891 Base-Backbone interact. energy: -0.155 local terms energy: -132.923357 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -45.656 Dist. restrs. and SS energy: 29.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -483.278106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.278106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.219186 (E_RNA) where: Base-Base interactions energy: -359.317 where: short stacking energy: -126.906 Base-Backbone interact. energy: 0.618 local terms energy: -127.520388 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -613.987805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.987805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.134964 (E_RNA) where: Base-Base interactions energy: -444.980 where: short stacking energy: -173.806 Base-Backbone interact. energy: -0.001 local terms energy: -169.202401 where: bonds (distance) C4'-P energy: -34.249 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -609.596792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.596792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.721803 (E_RNA) where: Base-Base interactions energy: -439.644 where: short stacking energy: -169.651 Base-Backbone interact. energy: -0.014 local terms energy: -170.064105 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -596.497377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.497377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.687107 (E_RNA) where: Base-Base interactions energy: -436.410 where: short stacking energy: -170.724 Base-Backbone interact. energy: -0.001 local terms energy: -160.276038 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -48.721 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: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -604.093832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.093832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.589871 (E_RNA) where: Base-Base interactions energy: -440.337 where: short stacking energy: -172.105 Base-Backbone interact. energy: -0.122 local terms energy: -164.130237 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -581.059616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.059616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.654566 (E_RNA) where: Base-Base interactions energy: -425.936 where: short stacking energy: -162.194 Base-Backbone interact. energy: -0.108 local terms energy: -155.610402 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -573.546829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.546829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.698599 (E_RNA) where: Base-Base interactions energy: -422.934 where: short stacking energy: -165.609 Base-Backbone interact. energy: -0.001 local terms energy: -151.516470 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -577.965141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.965141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.368560 (E_RNA) where: Base-Base interactions energy: -419.446 where: short stacking energy: -158.745 Base-Backbone interact. energy: -0.002 local terms energy: -158.920538 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -557.820212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.820212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.355155 (E_RNA) where: Base-Base interactions energy: -407.717 where: short stacking energy: -158.419 Base-Backbone interact. energy: -0.008 local terms energy: -150.630360 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -503.548625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.548625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.216391 (E_RNA) where: Base-Base interactions energy: -386.694 where: short stacking energy: -141.742 Base-Backbone interact. energy: 1.803 local terms energy: -119.325219 where: bonds (distance) C4'-P energy: -11.228 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -38.023 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: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -461.326622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.326622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.683985 (E_RNA) where: Base-Base interactions energy: -346.670 where: short stacking energy: -133.149 Base-Backbone interact. energy: -0.005 local terms energy: -143.008779 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -43.839 Dist. restrs. and SS energy: 28.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -605.727492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.727492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.237565 (E_RNA) where: Base-Base interactions energy: -444.323 where: short stacking energy: -170.140 Base-Backbone interact. energy: -0.001 local terms energy: -161.913175 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -603.943688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.943688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.160841 (E_RNA) where: Base-Base interactions energy: -442.126 where: short stacking energy: -169.462 Base-Backbone interact. energy: -0.004 local terms energy: -162.030905 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -51.177 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: 425 Temperature: 1.000000 Total energy: -595.344559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.344559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.437113 (E_RNA) where: Base-Base interactions energy: -433.848 where: short stacking energy: -167.127 Base-Backbone interact. energy: -0.000 local terms energy: -163.170745 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.583 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -594.242224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.242224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.833842 (E_RNA) where: Base-Base interactions energy: -439.027 where: short stacking energy: -173.521 Base-Backbone interact. energy: -0.000 local terms energy: -155.806305 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -580.165429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.165429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.594297 (E_RNA) where: Base-Base interactions energy: -425.759 where: short stacking energy: -168.960 Base-Backbone interact. energy: -0.002 local terms energy: -154.833609 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -573.352634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.352634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.625365 (E_RNA) where: Base-Base interactions energy: -426.252 where: short stacking energy: -161.512 Base-Backbone interact. energy: 3.475 local terms energy: -150.848353 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -46.618 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: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -565.914496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.914496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.505510 (E_RNA) where: Base-Base interactions energy: -416.805 where: short stacking energy: -161.083 Base-Backbone interact. energy: -0.156 local terms energy: -149.544061 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -46.177 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: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -565.829186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.829186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.226837 (E_RNA) where: Base-Base interactions energy: -413.553 where: short stacking energy: -156.630 Base-Backbone interact. energy: -0.004 local terms energy: -152.669572 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -507.269259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.269259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.880332 (E_RNA) where: Base-Base interactions energy: -381.601 where: short stacking energy: -142.041 Base-Backbone interact. energy: -0.883 local terms energy: -125.396259 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -13.669 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -460.708292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.708292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.206760 (E_RNA) where: Base-Base interactions energy: -351.066 where: short stacking energy: -132.170 Base-Backbone interact. energy: -0.006 local terms energy: -132.134762 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -42.349 Dist. restrs. and SS energy: 22.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -617.743643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.743643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.904592 (E_RNA) where: Base-Base interactions energy: -441.942 where: short stacking energy: -171.059 Base-Backbone interact. energy: -0.001 local terms energy: -175.962291 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -53.297 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: 426 Temperature: 0.950000 Total energy: -604.542045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.542045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.575331 (E_RNA) where: Base-Base interactions energy: -445.607 where: short stacking energy: -172.607 Base-Backbone interact. energy: -0.002 local terms energy: -158.966247 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -52.992 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: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -595.822244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.822244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.988981 (E_RNA) where: Base-Base interactions energy: -438.605 where: short stacking energy: -166.664 Base-Backbone interact. energy: -0.003 local terms energy: -157.380718 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -588.662784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.662784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.802314 (E_RNA) where: Base-Base interactions energy: -432.224 where: short stacking energy: -170.900 Base-Backbone interact. energy: -0.014 local terms energy: -156.564497 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -49.101 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: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -584.320217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.320217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.520572 (E_RNA) where: Base-Base interactions energy: -427.816 where: short stacking energy: -164.363 Base-Backbone interact. energy: -0.007 local terms energy: -156.698279 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -50.684 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: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -569.903238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.903238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.139097 (E_RNA) where: Base-Base interactions energy: -430.306 where: short stacking energy: -167.394 Base-Backbone interact. energy: -0.001 local terms energy: -139.832844 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -574.969861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.969861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.188820 (E_RNA) where: Base-Base interactions energy: -427.157 where: short stacking energy: -162.819 Base-Backbone interact. energy: -0.001 local terms energy: -148.031010 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -49.582 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: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -557.272162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.272162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.412379 (E_RNA) where: Base-Base interactions energy: -414.167 where: short stacking energy: -159.090 Base-Backbone interact. energy: -0.001 local terms energy: -143.244169 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -503.433525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.433525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.412509 (E_RNA) where: Base-Base interactions energy: -371.583 where: short stacking energy: -132.812 Base-Backbone interact. energy: 1.572 local terms energy: -134.401335 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -36.509 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -469.893925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.893925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.120048 (E_RNA) where: Base-Base interactions energy: -375.838 where: short stacking energy: -151.630 Base-Backbone interact. energy: -0.005 local terms energy: -121.360344 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -46.272 Dist. restrs. and SS energy: 26.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -611.176921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.176921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.520631 (E_RNA) where: Base-Base interactions energy: -444.025 where: short stacking energy: -172.204 Base-Backbone interact. energy: -0.041 local terms energy: -167.454308 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -603.244996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.244996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.515758 (E_RNA) where: Base-Base interactions energy: -445.268 where: short stacking energy: -170.304 Base-Backbone interact. energy: -0.005 local terms energy: -158.242341 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -601.126461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.126461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.413035 (E_RNA) where: Base-Base interactions energy: -437.539 where: short stacking energy: -165.300 Base-Backbone interact. energy: -0.002 local terms energy: -163.872416 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -50.611 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: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -586.649642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.649642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.831119 (E_RNA) where: Base-Base interactions energy: -434.204 where: short stacking energy: -165.595 Base-Backbone interact. energy: -0.008 local terms energy: -152.618210 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -46.967 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: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -583.372862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.372862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.570779 (E_RNA) where: Base-Base interactions energy: -427.926 where: short stacking energy: -162.351 Base-Backbone interact. energy: -0.322 local terms energy: -155.322460 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -573.102497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.102497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.456429 (E_RNA) where: Base-Base interactions energy: -422.496 where: short stacking energy: -165.036 Base-Backbone interact. energy: -0.000 local terms energy: -150.960223 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -51.313 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: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -567.079966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.079966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.634414 (E_RNA) where: Base-Base interactions energy: -424.012 where: short stacking energy: -162.118 Base-Backbone interact. energy: -0.024 local terms energy: -145.414493 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.816 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -516.118258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.118258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.925391 (E_RNA) where: Base-Base interactions energy: -387.589 where: short stacking energy: -149.029 Base-Backbone interact. energy: 1.600 local terms energy: -130.935862 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -37.674 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: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -541.995557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.995557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.220242 (E_RNA) where: Base-Base interactions energy: -404.247 where: short stacking energy: -149.804 Base-Backbone interact. energy: -0.001 local terms energy: -138.572540 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -44.474 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -494.653150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.653150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.668280 (E_RNA) where: Base-Base interactions energy: -370.081 where: short stacking energy: -148.240 Base-Backbone interact. energy: -0.000 local terms energy: -150.586475 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 26.015 (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: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -607.156170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.156170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.306413 (E_RNA) where: Base-Base interactions energy: -446.351 where: short stacking energy: -174.523 Base-Backbone interact. energy: -0.128 local terms energy: -160.827706 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -602.318046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.318046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.401104 (E_RNA) where: Base-Base interactions energy: -445.379 where: short stacking energy: -173.269 Base-Backbone interact. energy: -0.001 local terms energy: -157.163385 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -602.886337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.886337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.287945 (E_RNA) where: Base-Base interactions energy: -438.695 where: short stacking energy: -168.840 Base-Backbone interact. energy: -0.123 local terms energy: -164.470202 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -593.412350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.412350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.662948 (E_RNA) where: Base-Base interactions energy: -429.430 where: short stacking energy: -167.024 Base-Backbone interact. energy: -0.001 local terms energy: -164.232606 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -52.437 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -582.853432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.853432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.066207 (E_RNA) where: Base-Base interactions energy: -424.596 where: short stacking energy: -156.386 Base-Backbone interact. energy: -0.577 local terms energy: -157.893481 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -583.562717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.562717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.765614 (E_RNA) where: Base-Base interactions energy: -429.907 where: short stacking energy: -166.922 Base-Backbone interact. energy: -0.000 local terms energy: -153.857787 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -50.853 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: 428 Temperature: 1.200000 Total energy: -561.868594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.868594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.075001 (E_RNA) where: Base-Base interactions energy: -416.517 where: short stacking energy: -165.219 Base-Backbone interact. energy: -0.227 local terms energy: -145.331794 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -48.294 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: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -504.347888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.347888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.488880 (E_RNA) where: Base-Base interactions energy: -374.198 where: short stacking energy: -133.608 Base-Backbone interact. energy: 0.158 local terms energy: -131.449105 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -34.345 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -480.532887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.532887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.544323 (E_RNA) where: Base-Base interactions energy: -377.208 where: short stacking energy: -153.556 Base-Backbone interact. energy: -0.006 local terms energy: -130.330784 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -45.750 Dist. restrs. and SS energy: 27.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -553.590676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.590676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.080904 (E_RNA) where: Base-Base interactions energy: -412.936 where: short stacking energy: -162.188 Base-Backbone interact. energy: -0.003 local terms energy: -144.880407 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.739 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -606.137247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.137247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.250550 (E_RNA) where: Base-Base interactions energy: -442.733 where: short stacking energy: -167.892 Base-Backbone interact. energy: -0.001 local terms energy: -163.516656 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -51.251 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: 429 Temperature: 0.950000 Total energy: -602.919082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.919082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.265777 (E_RNA) where: Base-Base interactions energy: -436.147 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.001 local terms energy: -167.118130 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -592.603196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.603196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.841011 (E_RNA) where: Base-Base interactions energy: -435.643 where: short stacking energy: -166.959 Base-Backbone interact. energy: -0.000 local terms energy: -157.446600 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -587.133060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.133060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.228951 (E_RNA) where: Base-Base interactions energy: -433.509 where: short stacking energy: -166.671 Base-Backbone interact. energy: -0.002 local terms energy: -153.717775 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -577.887438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.887438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.510693 (E_RNA) where: Base-Base interactions energy: -413.182 where: short stacking energy: -160.819 Base-Backbone interact. energy: 0.431 local terms energy: -165.759648 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -34.044 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -570.678466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.678466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.885871 (E_RNA) where: Base-Base interactions energy: -421.445 where: short stacking energy: -163.539 Base-Backbone interact. energy: -0.009 local terms energy: -149.432470 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -49.646 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: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -583.102363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.102363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.403090 (E_RNA) where: Base-Base interactions energy: -427.093 where: short stacking energy: -167.868 Base-Backbone interact. energy: -0.002 local terms energy: -156.307167 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -506.817300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.817300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.305856 (E_RNA) where: Base-Base interactions energy: -391.892 where: short stacking energy: -154.726 Base-Backbone interact. energy: -0.031 local terms energy: -139.383657 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -45.953 Dist. restrs. and SS energy: 24.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -502.682701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.682701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.754386 (E_RNA) where: Base-Base interactions energy: -380.617 where: short stacking energy: -144.134 Base-Backbone interact. energy: 1.803 local terms energy: -124.940968 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -37.229 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -548.706989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.706989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.957562 (E_RNA) where: Base-Base interactions energy: -413.561 where: short stacking energy: -153.912 Base-Backbone interact. energy: -0.157 local terms energy: -135.239279 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -604.798224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.798224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.052472 (E_RNA) where: Base-Base interactions energy: -435.363 where: short stacking energy: -169.315 Base-Backbone interact. energy: -0.002 local terms energy: -169.688046 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -596.392550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.392550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.678978 (E_RNA) where: Base-Base interactions energy: -436.902 where: short stacking energy: -170.097 Base-Backbone interact. energy: -0.000 local terms energy: -159.776471 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -50.476 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: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -593.631187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.631187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.941942 (E_RNA) where: Base-Base interactions energy: -434.746 where: short stacking energy: -168.728 Base-Backbone interact. energy: -0.002 local terms energy: -159.193228 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -589.907864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.907864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.238948 (E_RNA) where: Base-Base interactions energy: -437.185 where: short stacking energy: -173.365 Base-Backbone interact. energy: -0.000 local terms energy: -153.052968 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -47.593 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: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -583.565874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.565874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.200080 (E_RNA) where: Base-Base interactions energy: -435.164 where: short stacking energy: -170.352 Base-Backbone interact. energy: -0.469 local terms energy: -148.566833 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -49.043 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: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -575.533374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.533374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.808746 (E_RNA) where: Base-Base interactions energy: -424.410 where: short stacking energy: -159.922 Base-Backbone interact. energy: 0.323 local terms energy: -151.721759 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -568.106476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.106476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.451147 (E_RNA) where: Base-Base interactions energy: -421.791 where: short stacking energy: -162.042 Base-Backbone interact. energy: -0.291 local terms energy: -146.369981 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -47.383 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: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -498.376791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.376791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.961656 (E_RNA) where: Base-Base interactions energy: -383.865 where: short stacking energy: -158.312 Base-Backbone interact. energy: 0.262 local terms energy: -143.358559 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -46.166 Dist. restrs. and SS energy: 28.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -553.004668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.004668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.312628 (E_RNA) where: Base-Base interactions energy: -411.771 where: short stacking energy: -154.844 Base-Backbone interact. energy: -0.001 local terms energy: -141.540368 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -48.529 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: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -490.803232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.803232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.870844 (E_RNA) where: Base-Base interactions energy: -370.456 where: short stacking energy: -139.383 Base-Backbone interact. energy: 0.649 local terms energy: -122.064365 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -603.300540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.300540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.321405 (E_RNA) where: Base-Base interactions energy: -432.917 where: short stacking energy: -165.398 Base-Backbone interact. energy: -0.156 local terms energy: -170.247885 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -597.659323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.659323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.065191 (E_RNA) where: Base-Base interactions energy: -440.740 where: short stacking energy: -173.657 Base-Backbone interact. energy: -0.001 local terms energy: -157.324424 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -598.220112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.220112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.270687 (E_RNA) where: Base-Base interactions energy: -441.879 where: short stacking energy: -173.307 Base-Backbone interact. energy: -0.006 local terms energy: -156.386158 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -51.116 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: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -590.340059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.340059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.513715 (E_RNA) where: Base-Base interactions energy: -431.479 where: short stacking energy: -164.210 Base-Backbone interact. energy: -0.011 local terms energy: -159.024084 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -48.565 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: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -586.339215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.339215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.667329 (E_RNA) where: Base-Base interactions energy: -429.690 where: short stacking energy: -167.613 Base-Backbone interact. energy: -0.002 local terms energy: -156.975347 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -50.596 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: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -580.560892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.560892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.899040 (E_RNA) where: Base-Base interactions energy: -423.930 where: short stacking energy: -164.298 Base-Backbone interact. energy: -0.000 local terms energy: -156.969052 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -572.094087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.094087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.704207 (E_RNA) where: Base-Base interactions energy: -415.891 where: short stacking energy: -160.168 Base-Backbone interact. energy: -0.001 local terms energy: -156.812212 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -48.550 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: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -564.872214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.872214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.962913 (E_RNA) where: Base-Base interactions energy: -424.338 where: short stacking energy: -160.953 Base-Backbone interact. energy: -0.084 local terms energy: -140.540772 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -492.400475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.400475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.094532 (E_RNA) where: Base-Base interactions energy: -389.673 where: short stacking energy: -157.897 Base-Backbone interact. energy: -0.007 local terms energy: -128.414054 where: bonds (distance) C4'-P energy: -11.998 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -46.766 Dist. restrs. and SS energy: 25.694 (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: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -502.487138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.487138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.458587 (E_RNA) where: Base-Base interactions energy: -381.668 where: short stacking energy: -138.961 Base-Backbone interact. energy: -0.732 local terms energy: -121.340208 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -600.891577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.891577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.082095 (E_RNA) where: Base-Base interactions energy: -436.071 where: short stacking energy: -169.786 Base-Backbone interact. energy: -0.127 local terms energy: -165.662595 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -602.542490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.542490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.756308 (E_RNA) where: Base-Base interactions energy: -436.192 where: short stacking energy: -171.081 Base-Backbone interact. energy: -0.000 local terms energy: -166.563603 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -50.021 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: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -594.089616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.089616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.220089 (E_RNA) where: Base-Base interactions energy: -436.190 where: short stacking energy: -168.842 Base-Backbone interact. energy: -0.002 local terms energy: -158.028833 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -588.103756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.103756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.143825 (E_RNA) where: Base-Base interactions energy: -435.824 where: short stacking energy: -166.751 Base-Backbone interact. energy: -0.003 local terms energy: -152.316813 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -50.778 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: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -570.340420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.340420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.916164 (E_RNA) where: Base-Base interactions energy: -420.644 where: short stacking energy: -159.284 Base-Backbone interact. energy: -0.004 local terms energy: -150.268308 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -47.665 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: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -580.309531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.309531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.720385 (E_RNA) where: Base-Base interactions energy: -418.271 where: short stacking energy: -165.020 Base-Backbone interact. energy: -0.165 local terms energy: -162.284747 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -579.573750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.573750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.830938 (E_RNA) where: Base-Base interactions energy: -432.781 where: short stacking energy: -161.554 Base-Backbone interact. energy: -0.002 local terms energy: -147.047757 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -562.263416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.263416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.787269 (E_RNA) where: Base-Base interactions energy: -411.110 where: short stacking energy: -161.451 Base-Backbone interact. energy: -0.004 local terms energy: -151.673296 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -491.511341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.511341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.079799 (E_RNA) where: Base-Base interactions energy: -381.911 where: short stacking energy: -152.276 Base-Backbone interact. energy: -0.002 local terms energy: -137.167268 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -45.197 Dist. restrs. and SS energy: 27.568 (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: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -484.444761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.444761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.570183 (E_RNA) where: Base-Base interactions energy: -358.898 where: short stacking energy: -133.053 Base-Backbone interact. energy: 1.839 local terms energy: -128.511208 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -36.347 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -607.031333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.031333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.188014 (E_RNA) where: Base-Base interactions energy: -442.080 where: short stacking energy: -168.909 Base-Backbone interact. energy: -0.001 local terms energy: -166.255722 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -601.001165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.001165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.246424 (E_RNA) where: Base-Base interactions energy: -441.536 where: short stacking energy: -171.515 Base-Backbone interact. energy: -0.002 local terms energy: -159.708378 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -50.409 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: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -588.991177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.991177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.054586 (E_RNA) where: Base-Base interactions energy: -435.857 where: short stacking energy: -172.189 Base-Backbone interact. energy: -0.158 local terms energy: -153.039698 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -48.673 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: 433 Temperature: 1.050000 Total energy: -586.783121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.783121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.309524 (E_RNA) where: Base-Base interactions energy: -436.289 where: short stacking energy: -168.102 Base-Backbone interact. energy: -0.002 local terms energy: -151.054488 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -588.319695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.319695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.767526 (E_RNA) where: Base-Base interactions energy: -428.744 where: short stacking energy: -168.159 Base-Backbone interact. energy: -0.003 local terms energy: -160.020775 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -48.508 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: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -581.167189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.167189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.260177 (E_RNA) where: Base-Base interactions energy: -427.057 where: short stacking energy: -163.599 Base-Backbone interact. energy: -0.001 local terms energy: -154.202873 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -572.125353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.125353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.390399 (E_RNA) where: Base-Base interactions energy: -430.040 where: short stacking energy: -165.061 Base-Backbone interact. energy: -0.001 local terms energy: -142.350021 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -48.070 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: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -568.283452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.283452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.926357 (E_RNA) where: Base-Base interactions energy: -418.942 where: short stacking energy: -158.456 Base-Backbone interact. energy: -0.001 local terms energy: -149.983736 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -48.572 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: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -485.886331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.886331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.609727 (E_RNA) where: Base-Base interactions energy: -373.250 where: short stacking energy: -151.806 Base-Backbone interact. energy: -0.588 local terms energy: -142.771996 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 30.723 (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: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -493.415372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.415372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.641337 (E_RNA) where: Base-Base interactions energy: -371.430 where: short stacking energy: -133.817 Base-Backbone interact. energy: 1.416 local terms energy: -123.626753 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -38.129 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: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -606.192772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.192772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.497169 (E_RNA) where: Base-Base interactions energy: -444.945 where: short stacking energy: -178.814 Base-Backbone interact. energy: -0.004 local terms energy: -161.902566 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -605.053042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.053042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.179899 (E_RNA) where: Base-Base interactions energy: -447.041 where: short stacking energy: -175.221 Base-Backbone interact. energy: -0.000 local terms energy: -158.138868 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -50.894 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: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -588.397025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.397025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.548696 (E_RNA) where: Base-Base interactions energy: -427.004 where: short stacking energy: -163.702 Base-Backbone interact. energy: -0.004 local terms energy: -161.540384 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -595.044398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.044398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.287893 (E_RNA) where: Base-Base interactions energy: -434.218 where: short stacking energy: -163.877 Base-Backbone interact. energy: -0.002 local terms energy: -162.095938 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -570.914953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.914953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.184391 (E_RNA) where: Base-Base interactions energy: -423.254 where: short stacking energy: -164.494 Base-Backbone interact. energy: -0.015 local terms energy: -147.915449 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -588.094624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.094624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.398165 (E_RNA) where: Base-Base interactions energy: -432.199 where: short stacking energy: -169.670 Base-Backbone interact. energy: -0.314 local terms energy: -155.884614 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -50.374 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: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -577.622849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.622849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.043365 (E_RNA) where: Base-Base interactions energy: -432.887 where: short stacking energy: -161.484 Base-Backbone interact. energy: -0.291 local terms energy: -144.865465 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -571.859975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.859975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.217939 (E_RNA) where: Base-Base interactions energy: -424.474 where: short stacking energy: -164.841 Base-Backbone interact. energy: -0.002 local terms energy: -147.742272 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -48.587 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: 434 Temperature: 1.300000 Total energy: -503.892564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.892564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.490857 (E_RNA) where: Base-Base interactions energy: -371.030 where: short stacking energy: -134.317 Base-Backbone interact. energy: 1.203 local terms energy: -134.664587 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -40.966 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: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -467.873492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.873492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.510970 (E_RNA) where: Base-Base interactions energy: -358.073 where: short stacking energy: -141.474 Base-Backbone interact. energy: -0.119 local terms energy: -137.318063 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -42.830 Dist. restrs. and SS energy: 27.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -606.221373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.221373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.421658 (E_RNA) where: Base-Base interactions energy: -441.887 where: short stacking energy: -170.998 Base-Backbone interact. energy: -0.000 local terms energy: -164.534397 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -49.416 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: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -596.371343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.371343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.882356 (E_RNA) where: Base-Base interactions energy: -430.988 where: short stacking energy: -163.687 Base-Backbone interact. energy: -0.249 local terms energy: -165.645257 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -608.053723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.053723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.504728 (E_RNA) where: Base-Base interactions energy: -444.321 where: short stacking energy: -173.839 Base-Backbone interact. energy: -0.122 local terms energy: -164.060962 where: bonds (distance) C4'-P energy: -34.450 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -583.234830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.234830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.615112 (E_RNA) where: Base-Base interactions energy: -425.092 where: short stacking energy: -161.185 Base-Backbone interact. energy: -0.002 local terms energy: -158.521624 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -575.691357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.691357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.080627 (E_RNA) where: Base-Base interactions energy: -422.096 where: short stacking energy: -159.250 Base-Backbone interact. energy: -0.001 local terms energy: -154.347128 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -579.973972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.973972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.328714 (E_RNA) where: Base-Base interactions energy: -428.157 where: short stacking energy: -165.834 Base-Backbone interact. energy: -0.000 local terms energy: -152.171465 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -49.561 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: 435 Temperature: 1.200000 Total energy: -579.332313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.332313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.876868 (E_RNA) where: Base-Base interactions energy: -427.814 where: short stacking energy: -164.647 Base-Backbone interact. energy: -0.008 local terms energy: -152.054877 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -569.690321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.690321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.982318 (E_RNA) where: Base-Base interactions energy: -416.866 where: short stacking energy: -154.716 Base-Backbone interact. energy: -0.041 local terms energy: -153.075110 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -521.598916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.598916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.207521 (E_RNA) where: Base-Base interactions energy: -387.979 where: short stacking energy: -143.638 Base-Backbone interact. energy: 5.788 local terms energy: -140.208468 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -41.612 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -486.956415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.956415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.864737 (E_RNA) where: Base-Base interactions energy: -375.007 where: short stacking energy: -153.335 Base-Backbone interact. energy: -0.429 local terms energy: -137.429071 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 25.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -603.338792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.338792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.402831 (E_RNA) where: Base-Base interactions energy: -436.288 where: short stacking energy: -162.252 Base-Backbone interact. energy: -0.008 local terms energy: -167.106295 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -52.382 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: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -609.292316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.292316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.478678 (E_RNA) where: Base-Base interactions energy: -443.819 where: short stacking energy: -170.514 Base-Backbone interact. energy: -0.003 local terms energy: -165.656746 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -50.273 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: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -595.683071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.683071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.109535 (E_RNA) where: Base-Base interactions energy: -444.881 where: short stacking energy: -174.617 Base-Backbone interact. energy: -0.002 local terms energy: -151.226389 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -590.374804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.374804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.439054 (E_RNA) where: Base-Base interactions energy: -430.657 where: short stacking energy: -163.897 Base-Backbone interact. energy: -0.001 local terms energy: -159.780687 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -50.408 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: 2 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -586.004010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.004010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.255633 (E_RNA) where: Base-Base interactions energy: -432.813 where: short stacking energy: -169.236 Base-Backbone interact. energy: -0.001 local terms energy: -153.441415 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -49.169 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: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -571.921504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.921504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.145707 (E_RNA) where: Base-Base interactions energy: -421.271 where: short stacking energy: -166.317 Base-Backbone interact. energy: -0.002 local terms energy: -152.599873 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.727 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -573.144558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.144558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.464394 (E_RNA) where: Base-Base interactions energy: -427.850 where: short stacking energy: -165.405 Base-Backbone interact. energy: -0.000 local terms energy: -145.613912 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -565.828054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.828054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.276038 (E_RNA) where: Base-Base interactions energy: -426.503 where: short stacking energy: -167.344 Base-Backbone interact. energy: -0.292 local terms energy: -139.481051 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -49.359 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: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -514.991915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.991915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.119102 (E_RNA) where: Base-Base interactions energy: -385.039 where: short stacking energy: -144.849 Base-Backbone interact. energy: 2.230 local terms energy: -133.310361 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -488.307965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.307965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.662475 (E_RNA) where: Base-Base interactions energy: -378.004 where: short stacking energy: -149.874 Base-Backbone interact. energy: -0.002 local terms energy: -138.473847 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 24.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.818 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -609.515064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.515064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.627457 (E_RNA) where: Base-Base interactions energy: -448.209 where: short stacking energy: -172.332 Base-Backbone interact. energy: -0.002 local terms energy: -161.416542 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -596.874915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.874915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.080365 (E_RNA) where: Base-Base interactions energy: -438.138 where: short stacking energy: -176.961 Base-Backbone interact. energy: -0.496 local terms energy: -158.446110 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -49.588 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: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -594.048801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.048801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.211853 (E_RNA) where: Base-Base interactions energy: -440.042 where: short stacking energy: -169.593 Base-Backbone interact. energy: -0.041 local terms energy: -154.129142 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -592.694720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.694720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.135317 (E_RNA) where: Base-Base interactions energy: -435.426 where: short stacking energy: -169.120 Base-Backbone interact. energy: -0.004 local terms energy: -157.705003 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -52.755 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -591.068726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.068726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.145577 (E_RNA) where: Base-Base interactions energy: -434.771 where: short stacking energy: -168.902 Base-Backbone interact. energy: -0.001 local terms energy: -156.373786 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -583.697151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.697151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.874720 (E_RNA) where: Base-Base interactions energy: -427.475 where: short stacking energy: -167.249 Base-Backbone interact. energy: -0.001 local terms energy: -156.398511 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -568.074352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.074352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.252489 (E_RNA) where: Base-Base interactions energy: -419.300 where: short stacking energy: -163.503 Base-Backbone interact. energy: -0.045 local terms energy: -148.907509 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -49.183 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: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -557.285836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.285836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.463740 (E_RNA) where: Base-Base interactions energy: -415.884 where: short stacking energy: -155.407 Base-Backbone interact. energy: -0.042 local terms energy: -141.537289 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -48.971 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: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -513.741844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.741844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.330943 (E_RNA) where: Base-Base interactions energy: -390.460 where: short stacking energy: -143.554 Base-Backbone interact. energy: 4.808 local terms energy: -128.679709 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -40.331 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: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -492.737938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.737938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.093550 (E_RNA) where: Base-Base interactions energy: -380.025 where: short stacking energy: -150.226 Base-Backbone interact. energy: -0.123 local terms energy: -140.692019 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -45.889 Dist. restrs. and SS energy: 26.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.747 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -600.185056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.185056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.409533 (E_RNA) where: Base-Base interactions energy: -438.801 where: short stacking energy: -173.076 Base-Backbone interact. energy: -0.001 local terms energy: -161.607345 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -606.271808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.271808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.417748 (E_RNA) where: Base-Base interactions energy: -443.654 where: short stacking energy: -171.804 Base-Backbone interact. energy: -0.000 local terms energy: -162.763453 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -595.638315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.638315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.936261 (E_RNA) where: Base-Base interactions energy: -439.127 where: short stacking energy: -171.441 Base-Backbone interact. energy: -0.006 local terms energy: -157.118323 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -591.146396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.146396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.615617 (E_RNA) where: Base-Base interactions energy: -436.667 where: short stacking energy: -170.013 Base-Backbone interact. energy: -0.652 local terms energy: -154.356761 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -586.442483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.442483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.709491 (E_RNA) where: Base-Base interactions energy: -418.500 where: short stacking energy: -165.780 Base-Backbone interact. energy: -0.001 local terms energy: -168.208646 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -49.565 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: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -580.190788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.190788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.380381 (E_RNA) where: Base-Base interactions energy: -434.439 where: short stacking energy: -163.235 Base-Backbone interact. energy: -0.001 local terms energy: -145.939836 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -567.097644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.097644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.418502 (E_RNA) where: Base-Base interactions energy: -414.244 where: short stacking energy: -158.770 Base-Backbone interact. energy: -0.003 local terms energy: -153.171747 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -48.242 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: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -567.383287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.383287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.935411 (E_RNA) where: Base-Base interactions energy: -422.800 where: short stacking energy: -164.529 Base-Backbone interact. energy: -0.003 local terms energy: -145.132955 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -49.063 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: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -503.556865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.556865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.413431 (E_RNA) where: Base-Base interactions energy: -376.805 where: short stacking energy: -149.165 Base-Backbone interact. energy: -0.180 local terms energy: -127.427675 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -40.049 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: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -485.204385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.204385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.894744 (E_RNA) where: Base-Base interactions energy: -368.674 where: short stacking energy: -142.388 Base-Backbone interact. energy: -0.282 local terms energy: -143.365929 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 25.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -605.035875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.035875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.138248 (E_RNA) where: Base-Base interactions energy: -435.125 where: short stacking energy: -164.719 Base-Backbone interact. energy: -0.042 local terms energy: -169.971077 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -596.840985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.840985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.932011 (E_RNA) where: Base-Base interactions energy: -446.074 where: short stacking energy: -173.118 Base-Backbone interact. energy: -0.002 local terms energy: -152.491452 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.636 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -597.839958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.839958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.508527 (E_RNA) where: Base-Base interactions energy: -436.763 where: short stacking energy: -170.631 Base-Backbone interact. energy: -0.002 local terms energy: -161.743506 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -49.286 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: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -589.116421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.116421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.627236 (E_RNA) where: Base-Base interactions energy: -435.886 where: short stacking energy: -172.139 Base-Backbone interact. energy: -0.000 local terms energy: -153.741043 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -48.994 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: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -578.458196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.458196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.775223 (E_RNA) where: Base-Base interactions energy: -432.192 where: short stacking energy: -167.356 Base-Backbone interact. energy: -0.746 local terms energy: -146.207432 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -584.738982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.738982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.919154 (E_RNA) where: Base-Base interactions energy: -435.838 where: short stacking energy: -170.400 Base-Backbone interact. energy: -0.001 local terms energy: -149.080555 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -578.013763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.013763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.535315 (E_RNA) where: Base-Base interactions energy: -429.684 where: short stacking energy: -170.472 Base-Backbone interact. energy: -0.003 local terms energy: -148.847919 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -558.722417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.722417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.874404 (E_RNA) where: Base-Base interactions energy: -416.712 where: short stacking energy: -159.256 Base-Backbone interact. energy: -0.004 local terms energy: -142.998804 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -529.976365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.976365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.891632 (E_RNA) where: Base-Base interactions energy: -402.485 where: short stacking energy: -155.687 Base-Backbone interact. energy: -0.178 local terms energy: -129.258585 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -43.567 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -472.996235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.996235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.431770 (E_RNA) where: Base-Base interactions energy: -377.166 where: short stacking energy: -143.684 Base-Backbone interact. energy: -0.001 local terms energy: -129.307437 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -13.572 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 31.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.043 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -605.869062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.869062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.997137 (E_RNA) where: Base-Base interactions energy: -446.290 where: short stacking energy: -169.974 Base-Backbone interact. energy: -0.001 local terms energy: -159.706087 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -601.730740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.730740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.239211 (E_RNA) where: Base-Base interactions energy: -439.758 where: short stacking energy: -171.413 Base-Backbone interact. energy: -0.002 local terms energy: -162.479452 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -597.730902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.730902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.861188 (E_RNA) where: Base-Base interactions energy: -442.321 where: short stacking energy: -169.738 Base-Backbone interact. energy: -0.002 local terms energy: -155.537846 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -585.708580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.708580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.975008 (E_RNA) where: Base-Base interactions energy: -430.733 where: short stacking energy: -167.295 Base-Backbone interact. energy: -0.014 local terms energy: -155.227921 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -49.086 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: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -581.160909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.160909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.541337 (E_RNA) where: Base-Base interactions energy: -429.401 where: short stacking energy: -163.475 Base-Backbone interact. energy: -0.125 local terms energy: -152.015558 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -51.217 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: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -568.639880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.639880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.143613 (E_RNA) where: Base-Base interactions energy: -420.811 where: short stacking energy: -159.061 Base-Backbone interact. energy: -0.001 local terms energy: -149.223125 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -562.820716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.820716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.343072 (E_RNA) where: Base-Base interactions energy: -423.635 where: short stacking energy: -162.068 Base-Backbone interact. energy: -0.009 local terms energy: -139.699747 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -558.248288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.248288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.439770 (E_RNA) where: Base-Base interactions energy: -404.590 where: short stacking energy: -150.612 Base-Backbone interact. energy: -0.279 local terms energy: -153.570892 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -531.691614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.691614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.882254 (E_RNA) where: Base-Base interactions energy: -396.313 where: short stacking energy: -141.262 Base-Backbone interact. energy: 5.911 local terms energy: -141.737056 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -41.710 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -449.175849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.175849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.318937 (E_RNA) where: Base-Base interactions energy: -352.798 where: short stacking energy: -137.481 Base-Backbone interact. energy: -0.004 local terms energy: -130.687447 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -40.029 Dist. restrs. and SS energy: 33.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -611.912621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.912621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.003966 (E_RNA) where: Base-Base interactions energy: -450.446 where: short stacking energy: -176.229 Base-Backbone interact. energy: -0.147 local terms energy: -161.410802 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -51.055 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: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -596.400644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.400644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.713546 (E_RNA) where: Base-Base interactions energy: -434.421 where: short stacking energy: -166.012 Base-Backbone interact. energy: -0.294 local terms energy: -161.998794 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -602.060173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.060173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.815541 (E_RNA) where: Base-Base interactions energy: -440.626 where: short stacking energy: -171.900 Base-Backbone interact. energy: -0.131 local terms energy: -162.059034 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -585.409717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.409717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.650847 (E_RNA) where: Base-Base interactions energy: -437.350 where: short stacking energy: -167.868 Base-Backbone interact. energy: -0.001 local terms energy: -148.299745 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -49.035 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: 441 Temperature: 1.100000 Total energy: -587.318386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.318386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.726381 (E_RNA) where: Base-Base interactions energy: -440.003 where: short stacking energy: -171.470 Base-Backbone interact. energy: -0.004 local terms energy: -147.719513 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -585.090178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.090178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.479190 (E_RNA) where: Base-Base interactions energy: -427.139 where: short stacking energy: -166.101 Base-Backbone interact. energy: -0.579 local terms energy: -157.903799 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -579.451297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.451297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.508631 (E_RNA) where: Base-Base interactions energy: -432.611 where: short stacking energy: -168.993 Base-Backbone interact. energy: -0.004 local terms energy: -147.515205 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -522.244344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.244344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.813062 (E_RNA) where: Base-Base interactions energy: -405.760 where: short stacking energy: -149.411 Base-Backbone interact. energy: -0.113 local terms energy: -118.375811 where: bonds (distance) C4'-P energy: -11.436 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -43.461 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -553.271186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.271186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.546114 (E_RNA) where: Base-Base interactions energy: -420.914 where: short stacking energy: -153.814 Base-Backbone interact. energy: -0.004 local terms energy: -132.628087 where: bonds (distance) C4'-P energy: -9.704 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -482.111141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.111141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.677568 (E_RNA) where: Base-Base interactions energy: -374.291 where: short stacking energy: -151.345 Base-Backbone interact. energy: -0.031 local terms energy: -134.355459 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 26.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) out arg RESULTS//1/ID_180-747e9e52_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -603.109791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.109791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.312012 (E_RNA) where: Base-Base interactions energy: -441.632 where: short stacking energy: -170.648 Base-Backbone interact. energy: -0.134 local terms energy: -161.545419 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -600.851029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.851029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.294831 (E_RNA) where: Base-Base interactions energy: -434.171 where: short stacking energy: -167.352 Base-Backbone interact. energy: -0.125 local terms energy: -166.998783 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -49.983 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: 3, replica: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -595.806893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.806893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.016544 (E_RNA) where: Base-Base interactions energy: -436.873 where: short stacking energy: -166.753 Base-Backbone interact. energy: -0.000 local terms energy: -159.143089 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -584.212416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.212416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.481107 (E_RNA) where: Base-Base interactions energy: -435.177 where: short stacking energy: -164.950 Base-Backbone interact. energy: -0.006 local terms energy: -149.298565 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -19.732 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: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -588.933959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.933959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.027275 (E_RNA) where: Base-Base interactions energy: -434.643 where: short stacking energy: -167.556 Base-Backbone interact. energy: -0.001 local terms energy: -154.383747 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -49.203 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: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -579.816307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.816307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.948549 (E_RNA) where: Base-Base interactions energy: -430.429 where: short stacking energy: -161.600 Base-Backbone interact. energy: -0.041 local terms energy: -149.478328 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -571.892217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.892217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.219076 (E_RNA) where: Base-Base interactions energy: -424.583 where: short stacking energy: -161.595 Base-Backbone interact. energy: -0.241 local terms energy: -148.585366 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -526.029493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.029493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.208353 (E_RNA) where: Base-Base interactions energy: -389.543 where: short stacking energy: -145.187 Base-Backbone interact. energy: -0.142 local terms energy: -136.809711 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -41.218 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -546.864616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.864616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.550744 (E_RNA) where: Base-Base interactions energy: -413.351 where: short stacking energy: -155.693 Base-Backbone interact. energy: -0.007 local terms energy: -134.192526 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -45.168 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: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -480.685478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.685478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.631640 (E_RNA) where: Base-Base interactions energy: -380.003 where: short stacking energy: -150.952 Base-Backbone interact. energy: -0.485 local terms energy: -125.621401 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -44.319 Dist. restrs. and SS energy: 24.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -608.100812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.100812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.164323 (E_RNA) where: Base-Base interactions energy: -449.472 where: short stacking energy: -172.655 Base-Backbone interact. energy: -0.001 local terms energy: -159.081753 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -52.655 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -607.317028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.317028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.625698 (E_RNA) where: Base-Base interactions energy: -439.478 where: short stacking energy: -167.776 Base-Backbone interact. energy: -0.212 local terms energy: -167.935366 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -53.122 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: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -602.181212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.181212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.386473 (E_RNA) where: Base-Base interactions energy: -442.132 where: short stacking energy: -169.018 Base-Backbone interact. energy: -0.001 local terms energy: -160.253383 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -581.969219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.969219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.598851 (E_RNA) where: Base-Base interactions energy: -434.920 where: short stacking energy: -172.137 Base-Backbone interact. energy: -0.002 local terms energy: -147.677351 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -574.223425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.223425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.553744 (E_RNA) where: Base-Base interactions energy: -424.002 where: short stacking energy: -158.205 Base-Backbone interact. energy: -0.125 local terms energy: -150.427292 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -569.604835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.604835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.968607 (E_RNA) where: Base-Base interactions energy: -422.907 where: short stacking energy: -160.618 Base-Backbone interact. energy: -0.017 local terms energy: -147.862367 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -573.582435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.582435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.830783 (E_RNA) where: Base-Base interactions energy: -422.704 where: short stacking energy: -167.730 Base-Backbone interact. energy: -0.005 local terms energy: -151.122212 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -51.216 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: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -564.004199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.004199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.414676 (E_RNA) where: Base-Base interactions energy: -414.434 where: short stacking energy: -155.865 Base-Backbone interact. energy: -0.018 local terms energy: -149.962375 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -49.067 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: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -525.040984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.040984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.039243 (E_RNA) where: Base-Base interactions energy: -385.509 where: short stacking energy: -142.120 Base-Backbone interact. energy: 3.502 local terms energy: -144.032639 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -42.051 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -488.872937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.872937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.392089 (E_RNA) where: Base-Base interactions energy: -383.193 where: short stacking energy: -156.296 Base-Backbone interact. energy: -0.148 local terms energy: -134.343677 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 27.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA)